hsulab / GDPyLinks
Generating Deep Potential with Python
☆72Updated last week
Alternatives and similar repositories for GDPy
Users that are interested in GDPy are comparing it to the libraries listed below
Sorting:
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- ☆63Updated last year
- ☆73Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆40Updated last month
- Statistical Mechanics on Lattices☆92Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆134Updated last week
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Updated 3 months ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- add the influence of external field to REANN model☆25Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆23Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- ☆75Updated 9 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 5 months ago
- Tutorials on CP2K calculations☆62Updated 4 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆63Updated this week
- DeePMD-kit plugin for various graph neural network models☆52Updated 2 weeks ago
- ☆73Updated 4 years ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆132Updated 3 weeks ago
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- ☆44Updated last week
- ASE interface for fully constant potential with VASP☆42Updated last year
- A python library for calculating materials properties from the PES☆130Updated this week
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago