Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
☆24Jul 30, 2026Updated last month
Alternatives and similar repositories for PyRAI2MD-hiam
Users that are interested in PyRAI2MD-hiam are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DensityTool post-processing program for VASP☆32Nov 29, 2023Updated 2 years ago
- A one-stop-shop for handling data in computational spectroscopy☆18Jan 26, 2026Updated 7 months ago
- Implementing PaiNN in Pytorch Geometric☆14Mar 10, 2022Updated 4 years ago
- ☆22Nov 29, 2021Updated 4 years ago
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆78Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆18Jan 6, 2026Updated 8 months ago
- ☆11Apr 17, 2025Updated last year
- Learn molecular simulation with Python☆17Dec 31, 2024Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆21Sep 9, 2024Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Materials Science Scripts☆13Aug 28, 2025Updated last year
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆14Jul 8, 2025Updated last year
- High-throughput DFT of MOFs using ASE/VASP☆32May 22, 2023Updated 3 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- The official code respository for "Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding" (ICLR 2024)☆29Mar 8, 2025Updated last year
- 清华大学学生健康和出行情况报告每日自动提交☆14Jan 30, 2021Updated 5 years ago
- ☆10Feb 5, 2026Updated 7 months ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆14Aug 31, 2026Updated 2 weeks ago
- AI-enhanced computational chemistry☆163Sep 12, 2026Updated last week
- ☆13Nov 2, 2024Updated last year
- An elementary MD simulation program written in python☆24Sep 29, 2021Updated 4 years ago
- ☆72Apr 7, 2021Updated 5 years ago
- ☆14Oct 17, 2025Updated 11 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆12Feb 28, 2020Updated 6 years ago
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- Plots IR spectra from from ORCA output files☆23May 9, 2026Updated 4 months ago
- The software of CalAtom☆27Jul 17, 2021Updated 5 years ago
- ☆39Sep 26, 2025Updated 11 months ago
- 分享华南农业大学生命科学学院生物科学专业的学习资料☆14Nov 5, 2022Updated 3 years ago
- The core of the SEAMM environment and graphical interface.☆17Updated this week
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Jul 10, 2026Updated 2 months ago
- ☆12Jun 16, 2023Updated 3 years ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A mathematical look on density-functional theory and DFTK☆35Jul 28, 2021Updated 5 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆43Sep 2, 2026Updated 2 weeks ago
- ☆13Updated this week
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Jul 26, 2020Updated 6 years ago
- ☆10Mar 8, 2024Updated 2 years ago
- 机器学习预测表面物种性质 Predict property on surface using machine learning with SOAP encode☆17Dec 27, 2018Updated 7 years ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆11Feb 23, 2018Updated 8 years ago