aronwalsh / MLforMaterialsLinks
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
☆131Updated this week
Alternatives and similar repositories for MLforMaterials
Users that are interested in MLforMaterials are comparing it to the libraries listed below
Sorting:
- Python package to analyse the structural dynamics of perovskites☆48Updated 3 weeks ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆81Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆134Updated this week
- ☆73Updated 2 years ago
- A python library for calculating materials properties from the PES☆130Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆62Updated 7 months ago
- Defect structure-searching employing chemically-guided bond distortions☆112Updated last week
- Tutorials for using the pymatgen library☆67Updated 8 months ago
- Active Learning for Machine Learning Potentials☆63Updated this week
- A Python library and command line interface for automated free energy calculations☆86Updated this week
- Python library for the construction of porous materials using topology and building blocks.☆82Updated 8 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Updated last week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆92Updated 4 months ago
- ☆69Updated 4 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆40Updated 10 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆78Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated last week
- Zeolite Simulation Environment☆23Updated 3 months ago
- A... M... L...☆52Updated 3 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆67Updated 3 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆44Updated 11 months ago
- Heat capacity predictor for porous materials☆13Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- A foundational potential energy dataset for materials☆50Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆41Updated this week
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆54Updated 2 years ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆46Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago