lrcfmd / ElMD
The Element Movers Distance for chemical composition similarity
☆31Updated 3 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for ElMD
- An algorithm to match crystal structures atom-to-atom☆51Updated last year
- ☆24Updated last year
- Defect analysis modules for pymatgen☆41Updated this week
- A python library for calculating materials properties from the PES☆66Updated 2 weeks ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆79Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆23Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆32Updated 10 months ago
- ☆62Updated last year
- scripts to load all data from ICSD, Materials Project, and OQMD☆51Updated 2 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆35Updated last year
- ☆12Updated 2 years ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆14Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆57Updated last week
- Active Learning for Machine Learning Potentials☆45Updated 6 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆37Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- Python interface for the zeo++ package☆9Updated 3 months ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 4 years ago
- Band structure unfolding made easy!☆43Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆47Updated this week
- Python package to analyse the structural dynamics of perovskites☆35Updated last month
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- Software for evaluating pareto-optimal synthesis pathways☆22Updated 5 months ago
- Python library written in C++ for calculation of local atomic structural environment☆57Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆41Updated 5 months ago