computron / pymatgen_tutorialsLinks
Tutorials for using the pymatgen library
☆50Updated last month
Alternatives and similar repositories for pymatgen_tutorials
Users that are interested in pymatgen_tutorials are comparing it to the libraries listed below
Sorting:
- Online resource for a practical course in machine learning for materials research at Imperial College London (MATE70026)☆86Updated last month
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆99Updated this week
- Code for automated fitting of machine learned interatomic potentials.☆85Updated this week
- Python package to analyse the structural dynamics of perovskites☆43Updated 7 months ago
- ☆67Updated 2 years ago
- Defect analysis modules for pymatgen☆49Updated this week
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆53Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 2 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- A python library for calculating materials properties from the PES☆95Updated this week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆38Updated last month
- zeo++ fork of the LSMO☆15Updated 2 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆17Updated 5 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net☆11Updated last year
- A Python library and command line interface for automated free energy calculations☆80Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Band structure unfolding made easy!☆53Updated 3 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆22Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- ☆44Updated 9 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- Defect structure-searching employing chemically-guided bond distortions☆94Updated last week