mathsphy / high-entropy-alloys-dataset-MLLinks
DFT dataset and machine learning models for high entropy alloys
☆22Updated 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☆22Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆25Updated 2 months ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆40Updated 3 months ago
- Phonons from ML force fields☆23Updated 6 months ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- zeo++ fork of the LSMO☆23Updated 3 years ago
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Python interface for the zeo++ package☆16Updated 5 months ago
- Tools for machine learnt interatomic potentials☆42Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Updated 5 months ago
- Alchemical machine learning interatomic potentials☆33Updated last year
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 5 months ago
- Reproduction of CGCNN for predicting material properties☆24Updated last week
- Quick tools for materials chemistry☆19Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17Updated 3 years ago
- materials science related animations☆13Updated last year
- ☆41Updated last week
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆27Updated 2 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year