The following catalog lists all software for which a module exists. See the Installed Software Modules page for information about using software listed here. Note that where module preloads are listed ...

全职技术团队由多位深圳市“孔雀计划”海外高层次人才领衔，500+博士团队护航，50000+项目成功案例，拥有多篇Nature/Science正 ...

为解决大规模原子系统分子动力学（MD）模拟的计算瓶颈，同时保持关键区域（如接触面、裂纹区）的原子级精度，研究人员提出了一种新型混合多尺度方法。该方法结合了全原子模拟和由优化势参数控制的“准原子”连续介质建模，并利用机器学习框架进行 ...

计算模拟+高端表征已是顶刊标配，能深度拆解实验机理、大幅提升论文档次！而LAMMPS作为分子动力学领域的“王牌软件”，不仅功能强大、应用广泛，还能轻松实现百万级原子分子体系计算，妥妥是入门分子动力学的首选工具。 但自学LAMMPS总卡壳？找不到系统 ...

$$ S(\nu) = \dfrac{2}{k_\text{B} T} \sum_{j = 1}^N \sum_{k = 1}^3 s_j^k (\nu) $$ $c_j^k$ has the units of distance^2 / time^2. The total velocity autocorrelation ...

Abstract: LAMMPS, an acronym for Large-scale Atomic and Molecular Massively Parallel Simulator, is a widely used open-source tool for high-fidelity molecular dynamics (MD) simulations. In this paper, ...

在 AI for Science 的规模化推广过程中，低门槛使用且开源的高性能工具至关重要。一方面，科研人员能够通过上手使用，更加直观地了解 AI 的能力；另一方面，当团队中缺乏交叉学科人才时，已有工具能够减少科研人员探索 AI 应用的成本，加速研究进程。

Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods ...

PyAPM is an open-source Python tool for automated generation of amorphous polymer models from SMILES strings. It supports both all-atom (AA) and coarse-grained (CG) modeling, enabling multiscale ...

Dr. Alnaggar got his B.Sc. and M.Sc. from Zagazig University in Egypt. His M.Sc. published research was one of the very early applications of Neural Networks use in Compensating Time-Delay in active ...

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical ...

International Center for Applied Mechanics, State Key Laboratory for Strength and Vibration of Mechanical Structures, School of Aerospace, Xi’an Jiaotong University, Xi’an 710049, China School of ...