bwhou1997 / VAE-DFTLinks
☆13Updated last year
Alternatives and similar repositories for VAE-DFT
Users that are interested in VAE-DFT are comparing it to the libraries listed below
Sorting:
- ☆15Updated 2 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Wyckoff Inorganic Crystal Generator Framework☆26Updated 9 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆47Updated last month
- Original implementation of CSPML☆29Updated 11 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆23Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- ☆32Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆38Updated 9 months ago
- ☆23Updated last year
- Phonons from ML force fields☆23Updated 5 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated 2 months ago
- Active Learning for Machine Learning Potentials☆62Updated 3 weeks ago
- ML potentials via transfer learning☆22Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆31Updated this week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- ☆32Updated last week
- ☆17Updated 4 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆16Updated 8 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 4 months ago
- ASE interface for fully constant potential with VASP☆40Updated last year
- ☆72Updated 2 years ago
- zeo++ fork of the LSMO☆21Updated 2 years ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 3 months ago
- ☆60Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆77Updated this week