A simple and fast python library to handle the data generated from molecular dynamics simulations
☆103Jun 12, 2026Updated 2 months ago
Alternatives and similar repositories for mdapy
Users that are interested in mdapy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 收集和整理适用于高熵合金分子动力学模拟的势函数。A set of interatomic potentials suitable for molecular dynamics simulations of high entropy alloys.☆40May 15, 2026Updated 3 months ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆131Updated this week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆81Updated this week
- Graphics Processing Units Molecular Dynamics☆832Updated this week
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tutorials on atomic simulations related to my research☆32Jun 30, 2022Updated 4 years ago
- ☆59Aug 18, 2026Updated 2 weeks ago
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆17Updated this week
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago
- Powerful, efficient particle trajectory analysis in scientific Python.☆329Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆50Apr 1, 2025Updated last year
- Tutorials related to GPUMD☆110Aug 28, 2026Updated last week
- ☆15Feb 17, 2025Updated last year
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 5 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Updated this week
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆29Updated this week
- ☆24Jul 25, 2021Updated 5 years ago
- ☆17Feb 12, 2026Updated 6 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆27Dec 17, 2025Updated 8 months ago
- Machine-learning-driven VASP interface using MACE potentials☆51Aug 8, 2026Updated 3 weeks ago
- A Toolkit for GPUMD&NEP☆172Updated this week
- Sample codes for my book on molecular dynamics simulation☆293Jan 26, 2026Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- potfit force-matching code☆43Aug 25, 2026Updated last week
- More efficient and faster version of pyscal☆31May 1, 2026Updated 4 months ago
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆17Jan 6, 2026Updated 7 months ago
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆17Nov 5, 2023Updated 2 years ago
- ☆48Sep 16, 2025Updated 11 months ago
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆26Updated this week
- Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials…☆25Jun 18, 2026Updated 2 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Generate random alloys and compute various properties☆72May 26, 2026Updated 3 months 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.
- Examples demonstrating how to reproduce the results in the paper.☆71Nov 6, 2024Updated last year
- Calculates 3d structure factor and simulated x-ray diffraction pattern from molecular dynamics trajectories☆19Nov 21, 2019Updated 6 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 6 months ago
- SPaMD (Scalable Parallel Materials/Molecular Design/Dynamics Studio) is an integrated software platform developed by the research group o…☆30Apr 29, 2025Updated last year
- ☆17Apr 22, 2025Updated last year
- Utility scripts and programs for VASP calculations☆31Jul 27, 2026Updated last month
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 9 months ago