QuantumMisaka / LASP_autotrain_lib
LASP python library including scripts and auto-NNtrain workflow
☆19Updated last year
Alternatives and similar repositories for LASP_autotrain_lib:
Users that are interested in LASP_autotrain_lib are comparing it to the libraries listed below
- A flexible workflow for on-the-fly learning of interatomic potential models.☆26Updated 10 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated last week
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 9 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆31Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- ☆66Updated last year
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated last year
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- ☆36Updated 5 months ago
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated last month
- High-throughput DFT of MOFs using ASE/VASP☆27Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated last week
- Metadynamics code on the G-space.☆14Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆24Updated 6 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆18Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- ☆19Updated 3 years ago
- ☆36Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated 2 years ago
- ☆16Updated 3 years ago
- A python library for calculating materials properties from the PES☆72Updated this week