mpds-io / mpds-ml-labs
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 5 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
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 3 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated 2 years ago
- Quick tools for materials chemistry☆17Updated 10 months ago
- A tool for calculating distortion parameters in coordination complexes.☆16Updated this week
- ☆18Updated 6 years ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆12Updated 5 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated 9 months ago
- Random symmetric initialization of crystals☆21Updated 7 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 9 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- ☆20Updated last year
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆11Updated 3 months ago
- Some ongoing projects in Zhu's group☆28Updated last year
- 2017-09-26 Linux source.☆13Updated 3 years ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Updated last year
- Topological analysis for Li local space, site, pathway in crystal structures☆13Updated 5 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
- Automation of VASP DFT workflows with ASE - application scripts☆12Updated last year
- cif2cell compatible with Python 3+☆11Updated 2 years ago
- materials.sh☆10Updated 5 years ago
- ☆17Updated 7 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆12Updated 3 years ago
- Minimum-strain symmetrization of Bravais lattices☆17Updated 4 years ago
- Making life easier using scripting languages (Bash and Python) to facilitate multiple VASP simulation jobs preparation, submission and an…☆13Updated 10 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆19Updated 6 months ago