最新资�?- 北京宏剑官网

Match! - Phase Analysis using Powder Diffraction Version 4 Preview

2024-01-11T17:59:05+00:00

Match! - Phase Analysis using Powder Diffraction Version 4 Preview

We are currently working on the final steps for the new Match! version 4 that we currently plan to release in the first half of 2024.
The good news first: All Match! version 3 customers whose update permission time has not expired yet will be able to update to the new version free-of-charge!

Here is what's new in version 4:

Profile Fitting Search-Match

The main improvement will be the so-called "profile fitting search-match" (PFSM), a powerful, innovative alternative to the proven peak-based search-match functionality for qualitative phase analysis. The new function fits the profile calculated from each candidate entry of the current reference database (or answer set) to the experimental profile on the fly, so that the sometimes ambiguous peak searching is no longer required for qualitative phase analysis.

The new feature works without additional software, i.e. no Rietveld software (like FullProf) is required! In fact, no Rietveld refinement is performed actually, i.e. no structural parameters are currently refined.

Here is how it works: During profile fitting search-match, Match! calculates a profile pattern for every entry of the reference database (or answer set), and fits both the intensity scale factor as well as the 2theta shift in order to get an optimum agreement with the experimental profile diffraction pattern. The candidate entries are ranked according to the Rwp values resulting from the individual fitting calculations, or, to be exact, to the reduction of the Rwp value D(Rwp) calculated from the selected phases that the corresponding new candidate entry would achieve.

The main advantage of profile fitting (PF) search-match is the fact that no peak searching is required, thus avoiding the ambiguities that may arise from this.

Another important advantage (compared to the Rietveld refinement search-match approaches cited below) is that PF search-match in Match! can use arbitrary peak data reference databases, like the COD, ICDD PDF-2, PDF-4, own diffraction patterns etc. The knowledge of atomic parameters for the candidate phases is not required.

While the success rate of this new approach is definitely higher than the "classical" (peak-based) approach (especially with minor or trace phases), there is certainly one main drawback: The calculation time is significantly longer. In order to compensate for this to a certain degree, the profile fitting search-match by default runs in parallel on all available cores of your CPU. It is also possible to restrict the calcuation to a lower number of CPU cores (or even to a single core), in order to keep your computer more "responsive" for other tasks.

Here is a screenshot of the new version, showing the new profile fitting search-match function in action on a Cement sample:

Profile fitting search-match as it is now implemented in Match! has not been invented "out of the blue" but has been inspired by other approaches, most of which use Rietveld refinement for qualitative phase analysis:

Profex / BGMN using automatic Rietveld refinements for each candidate phase
Luca Lutterotti: "Full Profile Search Match (FPSM)": Lutterotti, L. et al., "Full-profile search-match by the Rietveld method", J. Appl. Cryst. 52 (2019).
SNAP-1D: C. J. Gilmore, G. Barr and J. Paisley, "High-throughput powder diffraction. I. A new approach to qualitative and quantitative powder diffraction pattern analysis using full pattern profiles", J. Appl. Cryst. 37, 231-242 (2004)
and
Barr, G., Gilmore, C. J. & Paisley, J., "SNAP-1D: a computer program for qualitative and quantitative powder diffraction pattern analysis using the full pattern profile", J. Appl. Cryst. 37, 665-668 (2004).

Further Improvements in Match! 4

Continuous display of already found results during normal (peak-based) search-match
New menu command "Entries / Automatic entry selection" selects matching phases automatically. The minimum required Rwp reduction (that is also used for automatic selection of entries) can be adjusted in the "PF search-match" section on the "Search-Match" tab of the "Options" window.
New menu command "Quantify / Rietveld refinement (FullProf)" (keyboard shortcut: <Ctrl+Alt+R>) uses the currently selected schedule (-> Rietveld options) to perform an automatic Rietveld refinement calculation using FullProf.
Match! 4 will become available for Windows (64-bit and 32-bit), macOS and Linux 64-bit.
For macOS there will be separate versions for ARM (Apple Silicon) and Intel processors, in order to improve the calculation speed while at the same time reducing the memory overhead.

2023-12-26T16:41:01+00:00

Quantemol Ltd位于英国伦敦大学学院(University College London)�Q�于2004�q�由Jonathan Tennyson FRS教授和Daniel Brown博士创立。旨在针对等��d��体物理技术与应用开发独特的软�g和研�I�代码。R矩阵代码是世界公认的�Q�领先的可靠的电子散��截面结��程序�?lt;/span>Quantemol公司拥有15�q�的R矩阵代码开发经验�?004�q�基于JAVA开发了Quantemol-N软�g�Q?lt;/span>协助学术和工业界�q�行了高质量�U�学计算�Q?lt;/span>��Z��提供更加友好的用��L��?lt;/span>�Q?lt;/span>又开发了全新一�?lt;/span>R矩阵代码软�gQuantemol-EC�Q?lt;/span>QEC�Q�QEC采用了Python囑�Ş化界面�ƈ耦合了世界领先的Molpro软�g包以自动完成分子属性的计算工作�?lt;/span>

Quantemol-EC软�g是新一�?lt;/span>/光子与分子碰撞截面计��程序，耦合新的R矩阵代码和量子化学计��程序Molpro软�g�Q�实��C��高度自动化求解�?lt;/span>

Quantemol-EC相比N版本�Q?lt;/span>��拥有更为全面和强大的功�?lt;/span>�Q?lt;/span>

V1�Q?019�q?月）

自动生成分子�l�构

自动侦测对称�?lt;/span>

��q�态自动处�?lt;/span>

提升�늦�截面计算�_��?lt;/span>

自动生成�l�果与理论文�?lt;/span>�Q?lt;/span>便于理解与完成论文报�?lt;/span>�?lt;/span>

试用最新版本的R矩阵代码

V2�Q?020�q�_��解离复合与��物通道计算

V2�Q?020�q�_��有效核势计算

V3�Q?lt;/span>2021�q�_��振动�Ȁ发电��计��?lt;/span>

V4�Q?lt;/span>2021�q�_��中性粒子振动激发计��?lt;/span>

�Q�特别提�C�：以上功能均需耦合量子化学软�g�?lt;/span>molpro�Q?lt;/span>

Quantemol-EC能做什�?lt;/span>�Q?lt;/span>

计算�{�离子体化学分子所需的�Q意电子与分子��撞�q�程参数�Q?lt;/span>

�K?lt;/span> 拓展现有��撞截面��x��宽的电子能量范围**

�K?lt;/span> �Ҏ��碰撞截�?lt;/span>

�K?lt;/span> �Ȁ发碰撞截�?lt;/span>

�K?lt;/span> ��弹性碰撞截�?lt;/span>

�K?lt;/span> 熄灭��撞截面

�K?lt;/span> 电子��撞解离

�K?lt;/span> 散射反应速率

�K?lt;/span> 反应速率的阿内利乌斯�p�L��

�K?lt;/span> 共振参数

�K?lt;/span> 电子解离吔R��参数估计**

�K?lt;/span> 微分��撞截面

�K?lt;/span> 动量传递碰撞截�?lt;/span>

�K?lt;/span> 电子��撞�늦�截面**

�K?lt;/span> 轴向分子截面

�K?lt;/span> 转动�Ȁ发碰撞截�?lt;/span>

�K?lt;/span> 同位素计��?lt;/span>

�K?lt;/span> �?lt;/span>Molpro耦合

**旧的R矩阵代码未包含的功能

Quantemol-EC软�g包包含了一�p�d��分子截面计算案例�Q?lt;/span>便于用户快�?lt;/span>掌握使用�Ҏ��Q?lt;/span>�q�能够进行大规模�q�行计算�?lt;/span>

Quantemol-EC软�g可以计算哪些分子�Q?lt;/span>

�?闭壳分子

�?开壛_��子与自由�?lt;/span>

�?中性与正电��L��?lt;/span>

�?大分�?lt;/span>�Q?lt;/span><25个原子，��序数��于Ar�Q?lt;/span>

除了提供�{�离子体反应模拟软�g以外�Q?lt;/span>Quantemol公司�q�可�?lt;/span>提供有针�Ҏ�?lt;/span>的技术咨询服�?lt;/span>�Q?lt;/span>可以针对客户研究需�?lt;/span>提供详尽和深入的分析�Q�提供专业的复杂的等��d��体反应体�p�L��建�?lt;/span>

包括但不限于以下服务�Q?lt;/span>

计算�Ҏ��的电�?lt;/span>-分子��撞截面�Q�如�Q?lt;/span>

1�Q?lt;/span>产生特定�l�分的电子碰撞解��L��?lt;/span>

2�Q?lt;/span>产生特定�l�分的电子碰撞电��解��?lt;/span>

3�Q?lt;/span>�Ȁ发组分权�?lt;/span>

4�Q?lt;/span>三原子分�?lt;/span>/��d��的振动激发截�?lt;/span>

5�Q?lt;/span>大分子数据计��?lt;/span>�Q?lt;/span><50个原�?lt;/span>�Q?lt;/span>

工业�{�离子体模拟软�g开�?lt;/span>

�{�离子体�q�程参数优化

�{�离子体化学设计

�{�离子体刻蚀与沉�U�计��?lt;/span>

多物理场计算�Q?lt;/span>CFD�{�）

Crystal Impact Outlook to 2024

2023-12-18T16:14:50+00:00

Diamond 5

Following the recent release of Diamond version 5, a new Diamond version 5.1 will become available, offering new functions and enhanced commands for working with Metal Organic Frameworks (MOFs):
�?amp;nbsp;Improved selection of molecular or polymeric fragments as well as selection of symmetry-related molecules or fragments.
�?amp;nbsp;Copy Style and Paste Style will be enhanced, so you can copy the design properties of multiple selected atoms and bonds to another (selected) fragment in one step.
�?amp;nbsp;Creation and application of design schemes from/to selected atoms, bonds, and polyhedra, so you can quickly define designs for frequently used organic linkers etc.
�?amp;nbsp;Improved adjustment of structure picture to ensure that atoms or bonds selected in the tables become visible in the structure picture.
The update to version 5.1 is free-of-charge for all customers of version 5 (and version 4).
The release of version 5.1 is planned for the first half of 2024.

Match! 4

We are currently working on the final steps for the new Match! version 4. The main improvement will be the so-called "profile-fitting search-match" (PFSM), a powerful, innovative alternative to the proven peak-based search-match functionality. The new function fits the profile calculated from each candidate reference entry to the experimental profile on the fly, so that the sometimes ambiguous peak searching is no longer required for qualitative analysis.
While the success rate of this new approach is definitely higher than the "classical" (peak-based) approach (especially with minor or trace phases), there is certainly one main drawback: The calculation time is significantly longer. In order to compensate for this to a certain degree, the profile-fitting search-match runs in parallel on all CPU cores.
All Match! customers whose update permission time has not expired yet will be able to update to the new version free-of-charge.
We currently plan to release Match! 4 in the first half of 2024.

Endeavour 2

We have started working on a new Endeavour version 2. The main new improvement will be the option to run multiple calculations with different seed-values in parallel on multiple CPU cores.
This new functionality will allow you to easily distribute the different seed values of a structure solution calculation to the available CPU cores. By doing so you can use the full potential of your CPU and make structure solution calculations much faster (depending on the number of available CPU cores, of course).
In addition, the solution of crystal structures from single crystallite electron diffraction data will be improved.
Finally, an option will be added to "watch" the update of a certain crystal structure data file. Each time it gets updated e.g. by an external application (like some molecular modeling program or similar), Endeavour will update the crystal structure picture automatically, using the current Autobuild Settings.
The release of version 2 is estimated for the second half of 2024.

New Match! version 3.16 (Build 283)

2023-12-17T16:41:49+00:00

New Match! version 3.16 (Build 283)

December 18, 2023

The new Match! version 3.16 Build 283 is a maintenance release in which all currently known bugs have been fixed.

Here is the full list of improvements in the new version:

An issue has been resolved that might cause an error message like "You are not entitled to use this more recent version of Match!" after (re-)installation, even though the installed version is still within the range of your update permission time.
[Windows] On Windows systems it was not possible to use the mouse wheel, e.g. to correct the zero point error or for zooming.
A bug affecting the import/indexing of old PDF-2 databases (prior to 2005) has been fixed.
[macOS] Due to a bug, Match! could not be installed on macOS versions earlier than 10.15 "Catalina", even though the (correct) minimum macOS version 10.13 "High Sierra" is mentioned in the system requirements.
Some minor bugs have also been fixed.
New release of the COD reference database

2023-11-30T00:42:41+00:00

2023-11-29T22:46:26+00:00

免费提供Quantemol & Molpro试用�?lt;/span>

提供�{�离子体建模和等��d��体化学设计领域的�U�学软�g

北京宏剑公司Quantemol团队不断扩大�Q�能够提供由世界领先�U�学家在各自领域开展的咨询��目�Q?lt;/span>

Quantemol-EC软�g�?lt;/span>Molpro软�g一起实��C��高度自动化求解�?lt;/span>

Quantemol-EC

(QEC)软�g是新一�?lt;/span>/光子与分子碰撞截�?lt;/span>

计算�E�序�Q�耦合新的 R矩阵代码和量�?lt;/span>

化学计算�E�序 Molpro 软�g�Q�实��C��高度

自动化求解�?lt;/span>

Quantemol-Virtual Tool

�Q?lt;/span>QVT) 是用于模拟工业等��d��体处理工�?lt;/span>

的专业��Y件系�l��?QVT��Z��著名�{�离子体

物理学家 Mark Kushner 教授开发的�l�过�?lt;/span>

面验证的混合�{�离子体讑֤�模型(HPEM)代码�Q?lt;/span>

用于模拟非��^衡低压等��d��体过�E��?lt;/span>QVT �?lt;/span>

括一个直观的用户界面、数据可视化和分�?lt;/span>

功能以及便捷的作业批�ơ管理�?lt;/span>

Quantemol-DB

(ODB)是领先的可持�l�发展数据库�Q�代表化�?lt;/span>

和辐��传输非常广泛的属性等��d��体。数据库

包含�{�离子体化学的化学数据��用预�l�装�?lt;/span>

建模�Q�经�q�验证的化学数据�q�定期更新�?lt;/span>

�?lt;/span>提供的咨询工作的典型�c�d��Q?lt;/span>

�?特定电子分子截面的计��包括：

�?产生特定产品的电子撞击解��L��?lt;/span>

�?生��特定产品的电子蘪�ȝ��L��?lt;/span>

�?�{�离子蚀��d��沉积计算�Q?lt;/span>

�?使用 QVT(HPEM) �q�行 2D 建模

�?使用内部 Global Model �?amp;nbsp;GlobalKIN

�q�行 0D 建模

�?�{�离子体化学优化/减少

�?灉|��度分析识别气�怸�的关键反应和

表面�怺�作用

�?使用 MCFPM �q�行特征��度建模

�?一般多物理场问题（CFD �{�）

电话�Q?lt;/span>010-51261900

邮箱�Q?lt;/span>sales@hongcam.com.cn

地址�Q�北京市��h��苏州�?lt;/span>18�?lt;/span>

ChemEssen 2020/02/02

2020-02-02T19:36:14+00:00

六个产品

从化学科学的角度来看�Q�我们的�Ҏ��法可以快速，自动地生成大量化学物质。量子力学用于基��分析�Q�我们先�q�的数学建模和�h工智能（AI�Q�技术可提供高质量的化学信息。我们特�D�的计算和处理技术��q�行�q�行数千台计��机成�ؓ可能�Q�这些计��机可以快速自动处理数十亿�U�化学药品�?lt;/span>

我们的特�D�信息技术可以提供广泛的在线服务。我们的数据库技术专门用于复杂的�U�学信息�Q�能够搜索数十亿�U�化学物质的�l�构。我们的软�g技术可以处理复杂的�U�学现象�Q�例�?lt;/span>3D化学囑փ�处理和动甅R��我们还拥有与硬件相关的技术，例如�|�络�Q�嵌入式�pȝ��Q�服务器基础�l�构和云�pȝ��构徏�?lt;/span>

核心技术图

我们的核心技术是融合

基础化学�U�学和信息技术的�l�果�?lt;/span>

CRYSTAL17 News 20191230

2017-12-06T23:50:17+00:00

Software News and Updates

CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids

A paper has recently been published on the Journal of Computational Chemistry that describes the main features of CRYSPLOT.

CRYSPLOT is a publicly accessible web-based tool (http://crysplot.crystalsolutions.eu) to visualize physico-chemical properties of periodic systems (i.e. crystals, surfaces and polymers) as computed with the CRYSTAL code. It has been designed as a very intuitive graphical tool, a low entry-level interface, to all types of users, from beginners to experts, and purposes, from education to research.

MSSC2019@London (New Users) - Ab initio Modelling in Solid State Chemistry

Discovering quantum-mechanical simulations with CRYSTAL

London (UK), September 16-20, 2019

Directors:
S. Casassa - N.M. Harrison - G. Mallia

SPECIAL OFFER for CRYSTAL09/06/03 USERS

CRYSTAL09/06/03 Academic users that purchase the new release CRYSTAL17 within December 31, 2019 will be entitled to a 30% discount on the basic license.

ORDER NOW!

HOW TO GET CRYSTAL17
Ordering, download, installation, advice about hardware and other activities related to the use and development of the code are available through the Crystal Solutionswebsite.

Remember! CRYSTAL14 academic users are entitled of 50% discount!

Crystal Solutions is a joint project between the Theroretical Chemistry Group of University of Turin and Aethia Srl for CRYSTAL distribution.

After the release of the new CRYSTAL17 version last September, the CRYSTAL Team is pleased to announce some news and improvements to make your CRYSTAL experience more exciting.

2017-12-06T23:15:14+00:00

After the release of the new CRYSTAL17 version last September, the CRYSTAL Team is pleased to announce some news and improvements to make your CRYSTAL experience more exciting.

------------------------------------------------------------------------------------------------------------------------------

CRYSTAL on the cover

The performance of the code in terms of parallel efficiency, speed-up and memory distribution of themassively parallel version of the CRYSTAL17program has recently been presented on a paper entitled �?lt;/span>Large Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code�?[J. Chem. Theory Comput., 13, 5019-5027 (2017)].

The code is shown to run and scale efficiently up to 32,000 cores on HPC architectures for the study of systems containing up to 14,000 atoms per cell.

----------------------------------------------------------------------------------------------------------------------------------------------------

CRYSPLOT is an online web-oriented tool to visualize computed properties of periodic systems totally free for CRYSTAL users.
It is targeted for plotting properties of crystalline solids computed with CRYSTAL code and in particular, one can represent band structure and density of states, among many others. It permits the modification and customization of plots to meet the standards required for scientific graphics.

--------------------------------------------------------------------------------------------------------------------------

NEW TUTORIALS ONLINE!

Have a look at the restyled website of CRYSTAL online Tutorials with an enhanced readability, more content, and a fancier look!

Tutorials have been also updated to cover the new features of CRYSTAL17.

---------------------------------------------------------------------------------------------------------------------------------------------------

--------------------------------------------------------------------------------------------------------------------------------------------------

Remember! CRYSTAL14 academic users are entitled of 50% discount!

New Match! version 3.8.1.143

2017-11-27T07:56:11+00:00

Bug in new Match! version 3.8.1.142 released yesterday

A severe bug has been detected in yesterday's new Match! version 3.8.1.142 that causes the software to crash when performing many operations (to be exact, when accessing the reference pattern database). Sorry for this inconvenience!

We have just released a new version 3.8.1.143 in which this problem has been resolved. If you have already downloaded and installed version 3.8.1.142 (and maybe suffered from the problem), please go ahead and install the new version from
https://www.crystalimpact.de/match/download.htm#download