ulissigroup / GASpyLinks
☆73Updated 4 years ago
Alternatives and similar repositories for GASpy
Users that are interested in GASpy are comparing it to the libraries listed below
Sorting:
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- General purpose tools for high-throughput catalysis☆99Updated 6 months ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆108Updated 3 years ago
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- ☆72Updated 2 years ago
- Generating Deep Potential with Python☆70Updated 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
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆45Updated 7 years ago
- A... M... L...☆53Updated 3 years ago
- Code for automated fitting of machine learned interatomic potentials.☆133Updated last week
- ☆111Updated 3 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Python package to analyse electron density & electrostatic potential grids☆89Updated last year
- Automatic generation of crystal structure descriptions.☆126Updated last week
- ☆62Updated last year
- ASE interface for fully constant potential with VASP☆40Updated last year
- ☆73Updated 8 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated 2 weeks ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Python API for the Surface Reactions database on Catalysis-Hub.org, used for querying and uploading data.☆34Updated 2 weeks ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆51Updated 2 weeks ago
- Derivative structure enumeration library☆80Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Defect structure-searching employing chemically-guided bond distortions☆110Updated 2 weeks ago
- Defect analysis modules for pymatgen☆60Updated last week