mpds-io / mpds-ml-labsLinks
This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).
☆11Updated 10 months ago
Alternatives and similar repositories for mpds-ml-labs
Users that are interested in mpds-ml-labs are comparing it to the libraries listed below
Sorting:
- A tool for calculating distortion parameters in coordination complexes.☆16Updated 4 months ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- Gaussian and Lorentzian smearing of simulated spectra☆40Updated 10 months ago
- Quick tools for materials chemistry☆18Updated 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 4 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 10 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- A module for ASE for elastic constants calculation.☆46Updated 7 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- ☆22Updated 2 years ago
- The Element Movers Distance for chemical composition similarity☆35Updated 5 months ago
- ☆18Updated 6 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 years ago
- LAMMPS plugin for AiiDA☆25Updated last week
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 7 months ago
- materials.sh☆10Updated 5 years ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 weeks ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- A simple walkthrough and template for NEB runs on VASP.☆17Updated 3 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆34Updated 3 years ago