aronwalsh / MLforMaterialsLinks
Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)
☆97Updated last month
Alternatives and similar repositories for MLforMaterials
Users that are interested in MLforMaterials are comparing it to the libraries listed below
Sorting:
- ☆72Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆47Updated 3 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆42Updated 9 months ago
- Tutorials for using the pymatgen library☆62Updated 6 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆76Updated 2 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆110Updated 2 weeks ago
- Active Learning for Machine Learning Potentials☆62Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆125Updated last week
- Code for automated fitting of machine learned interatomic potentials.☆131Updated 2 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆19Updated 5 years ago
- OVITO Python modifier to compute the Warren-Cowley parameters.☆36Updated 8 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆13Updated 2 years ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆28Updated 2 years ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆30Updated 8 months ago
- Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs☆44Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated last week
- A... M... L...☆53Updated 3 years ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆89Updated 2 months ago
- Grand canonical optimization of grain boundary phases.☆29Updated 6 months ago
- ☆60Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆44Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆75Updated this week
- A foundational potential energy dataset for materials☆46Updated this week
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆27Updated 10 months ago