mathsphy / high-entropy-alloys-dataset-MLLinks
DFT dataset and machine learning models for high entropy alloys
☆15Updated last year
Alternatives and similar repositories for high-entropy-alloys-dataset-ML
Users that are interested in high-entropy-alloys-dataset-ML are comparing it to the libraries listed below
Sorting:
- A collection of files related to machine learning force fields☆21Updated last year
- materials science related animations☆11Updated 6 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 3 weeks ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 months ago
- Quick tools for materials chemistry☆17Updated last year
- Phonons from ML force fields☆22Updated 3 weeks ago
- ☆26Updated last week
- zeo++ fork of the LSMO☆15Updated 2 years ago
- Tools for machine learnt interatomic potentials☆33Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Python package for enhancing VASP AIMD simulations and analysis☆12Updated last month
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 10 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Updated last year
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Updated 2 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated 3 weeks ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 8 months ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- ☆23Updated last month
- ☆17Updated 2 months ago