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:
- ☆16Updated 3 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆26Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆49Updated 2 months ago
- ☆24Updated last year
- ☆35Updated 3 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆26Updated 10 months ago
- ML potentials via transfer learning☆24Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated 2 years 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☆41Updated 2 months ago
- ☆17Updated 4 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆39Updated last week
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- zeo++ fork of the LSMO☆21Updated 3 years ago
- Deep Potential Evolution Accelerator☆20Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- ☆32Updated 3 months ago
- Active Learning for Machine Learning Potentials☆63Updated last month
- A Python package for the creation of input files for CP2K, MACE-torch, MatterSim, SevenNet, ORB and Grace as well as the post-processing …☆22Updated last week
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27Updated 2 years ago
- Original implementation of CSPML☆29Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆78Updated 3 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆91Updated 3 months ago
- Phonons from ML force fields☆23Updated 6 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 weeks ago
- Metadynamics code on the G-space.☆14Updated 3 years ago