materialsvirtuallab / matcalcLinks
A python library for calculating materials properties from the PES
☆117Updated last week
Alternatives and similar repositories for matcalc
Users that are interested in matcalc are comparing it to the libraries listed below
Sorting:
- Code for automated fitting of machine learned interatomic potentials.☆116Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆71Updated last week
- ☆93Updated 9 months ago
- Statistical Mechanics on Lattices☆84Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆105Updated 3 weeks ago
- ☆67Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆82Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Defect analysis modules for pymatgen☆54Updated last week
- Python package to analyse the structural dynamics of perovskites☆44Updated 3 weeks ago
- ☆90Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆102Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆87Updated last week
- Active Learning for Machine Learning Potentials☆56Updated last month
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆32Updated 5 months ago
- Grand canonical optimization of grain boundary phases.☆27Updated 4 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆80Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- scripts to load all data from ICSD, Materials Project, and OQMD☆65Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆94Updated last month
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆24Updated last month
- Collection of tutorials to use the MACE machine learning force field.☆48Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 6 months ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- A foundational potential energy dataset for materials☆40Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago