materialsvirtuallab / matcalc
A python library for calculating materials properties from the PES
☆69Updated 3 months ago
Alternatives and similar repositories for matcalc:
Users that are interested in matcalc are comparing it to the libraries listed below
- Code for automated fitting of machine learned interatomic potentials.☆66Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- ☆65Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆39Updated last week
- Some tutorial-style examples for validating machine-learned interatomic potentials☆31Updated last year
- Dealing with slabs for first principles calculations of surfaces☆61Updated last year
- Band structure unfolding made easy!☆45Updated last week
- Defect analysis modules for pymatgen☆45Updated last week
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 4 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆34Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆25Updated 9 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆45Updated 3 weeks ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆21Updated 8 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 months ago
- ☆74Updated 3 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 2 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆18Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last month
- scripts to load all data from ICSD, Materials Project, and OQMD☆53Updated 2 years ago
- Python package to analyse the structural dynamics of perovskites☆40Updated 2 months ago
- ☆60Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆88Updated 2 weeks ago
- ☆34Updated 4 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆40Updated this week
- Active Learning for Machine Learning Potentials☆49Updated 9 months ago
- Collection of tutorials to use the MACE machine learning force field.☆43Updated 5 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated 3 weeks ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 4 months ago