WMD-group / SMACTLinks
Python package to aid materials design and informatics
☆128Updated last week
Alternatives and similar repositories for SMACT
Users that are interested in SMACT are comparing it to the libraries listed below
Sorting:
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆132Updated last week
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆109Updated 3 years ago
- Automatic generation of crystal structure descriptions.☆130Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- General purpose tools for high-throughput catalysis☆102Updated 8 months ago
- Statistical Mechanics on Lattices☆92Updated this week
- ☆73Updated 4 years ago
- A python library for calculating materials properties from the PES☆130Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Updated 3 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆152Updated last year
- 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
- Generating Deep Potential with Python☆72Updated last week
- Specification of a common REST API for access to materials databases☆100Updated last month
- Python package to analyse electron density & electrostatic potential grids☆89Updated 3 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- CrySPY is a crystal structure prediction tool written in Python.☆145Updated 4 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated 2 weeks ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆112Updated last week
- Python Cp2k interface☆100Updated 3 years ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆93Updated 6 months ago
- Code for automated fitting of machine learned interatomic potentials.☆134Updated last week
- Atomic interaction potentials based on artificial neural networks☆126Updated last month
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆131Updated last week
- ☆112Updated 3 years ago
- ☆73Updated 2 years ago
- Defect analysis modules for pymatgen☆61Updated 2 weeks ago
- Python script to plot periodic trends as a heat map over the periodic table of elements☆114Updated 3 months ago