Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics
☆25Aug 26, 2022Updated 3 years ago
Alternatives and similar repositories for PyRAI2MD
Users that are interested in PyRAI2MD are comparing it to the libraries listed below
Sorting:
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- ☆13Dec 14, 2024Updated last year
- Useful tools integrated for VASP/Wannier90 interface☆12Aug 31, 2022Updated 3 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆25Dec 30, 2025Updated 2 months ago
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 8 months ago
- Local Environment-based Atomic Features☆13Dec 19, 2024Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 2 years ago
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆17Jan 21, 2025Updated last year
- Collective atomic modulation analysis with irreducible space-group representation☆18Feb 16, 2026Updated last week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆30Updated this week
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆28Feb 10, 2026Updated 2 weeks ago
- ☆21May 15, 2025Updated 9 months ago
- JAX implementation of the NequIP neural network interatomic potential☆16Updated this week
- ML potentials via transfer learning☆24Feb 11, 2026Updated 2 weeks ago
- Deep Potential Evolution Accelerator☆22Updated this week
- Some scripts for gpumd and nep☆21Oct 10, 2024Updated last year
- Toolkit for visualizing phase stability and defects diagrams from DFT calculations of multicomponent materials.☆19Feb 20, 2024Updated 2 years ago
- Reproduction of CGCNN for predicting material properties☆23Feb 2, 2026Updated 3 weeks ago
- Atomistic machine learning models you can use everywhere for everything☆34Updated this week
- A collection of files related to machine learning force fields☆22Oct 25, 2023Updated 2 years ago
- Universal interatomic potentials for advanced materials modeling☆146Updated this week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆18Dec 8, 2022Updated 3 years ago
- ☆24Nov 1, 2024Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Feb 21, 2019Updated 7 years ago
- More efficient and faster version of pyscal☆28Jan 27, 2026Updated last month
- Python program for aggregation and reaction☆23Oct 6, 2024Updated last year
- GNN property predictor -> molecular generator☆32Aug 14, 2025Updated 6 months ago
- Machine Learned Interatomic Potential Tools☆24Updated this week
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆23Mar 7, 2025Updated 11 months ago
- MLP training for molecular systems☆56Updated this week
- Fine-tuning and distillation workflow for pretrained atomic potentials☆32Feb 11, 2026Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆55Nov 26, 2025Updated 3 months ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago