bwhou1997 / VAE-DFTLinks
☆12Updated 7 months ago
Alternatives and similar repositories for VAE-DFT
Users that are interested in VAE-DFT are comparing it to the libraries listed below
Sorting:
- ☆10Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆29Updated last week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆31Updated 2 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated 2 weeks ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated 2 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated last year
- ☆16Updated 7 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 7 months ago
- Original implementation of CSPML☆24Updated 6 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Phonons from ML force fields☆21Updated 2 months ago
- ☆15Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 8 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- ☆21Updated 2 months ago
- ☆26Updated 2 weeks ago
- A collection of tools I created related to the molecular simulations package RASPA.☆10Updated last year
- Molecular dynamics package designed for the SIESTA DFT code.☆15Updated last week
- ☆19Updated last week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Deep Potential Evolution Accelerator☆17Updated 2 weeks ago
- ☆19Updated 3 years ago