lrcfmd / FUSE-stable
The latest stable release for the crystal structure prediction code FUSE
☆12Updated last month
Alternatives and similar repositories for FUSE-stable:
Users that are interested in FUSE-stable are comparing it to the libraries listed below
- Practical guide on how to use VASP☆19Updated 4 years ago
- Original implementation of CSPML☆23Updated 2 months ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 7 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆17Updated 3 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆23Updated 10 months ago
- Phonons from ML force fields☆17Updated 2 months ago
- A Benchmarking Framework for Crystal GNNs☆17Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 11 months ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆54Updated 2 years ago
- Wyckoff Inorganic Crystal Generator Framework☆21Updated this week
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- ☆11Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- ☆36Updated 5 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 2 weeks 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 last year
- ☆27Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated this week
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆23Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆19Updated last month
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆22Updated last month
- Python interface for the zeo++ package☆9Updated 6 months ago
- ☆20Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆24Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆33Updated 4 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆32Updated 2 years ago