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:
- ☆14Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆24Updated last month
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆41Updated 3 weeks ago
- ☆31Updated last month
- ☆20Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆25Updated 8 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
- A molecular simulation package integrating MLFFs in MOFs for DAC☆38Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- ML potentials via transfer learning☆20Updated 2 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆35Updated last week
- zeo++ fork of the LSMO☆20Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Original implementation of CSPML☆27Updated 10 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆29Updated 8 months ago
- ☆16Updated 3 months ago
- Phonons from ML force fields☆23Updated 4 months ago
- Deep Potential Evolution Accelerator☆18Updated last month
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆26Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆16Updated 2 years ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆26Updated 3 months ago
- Active Learning for Machine Learning Potentials☆59Updated 3 months ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 7 months ago
- A graph attention network based model for predicting atomic partial charges in metal-organic frameworks.☆13Updated 2 months ago
- ☆29Updated last week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- 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