hackingmaterials / robocrystallographerLinks
Automatic generation of crystal structure descriptions.
☆125Updated this week
Alternatives and similar repositories for robocrystallographer
Users that are interested in robocrystallographer are comparing it to the libraries listed below
Sorting:
- Statistical Mechanics on Lattices☆90Updated this week
- scripts to load all data from ICSD, Materials Project, and OQMD☆68Updated 3 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆144Updated 2 months ago
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆110Updated 2 weeks ago
- A python library for calculating materials properties from the PES☆125Updated this week
- Python package to aid materials design and informatics☆128Updated this week
- Machine Learning Interatomic Potential Predictions☆94Updated last year
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- Code for automated fitting of machine learned interatomic potentials.☆132Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆61Updated 5 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆76Updated 2 weeks ago
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Derivative structure enumeration library☆80Updated last year
- ☆73Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- ☆44Updated 2 months ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- Defect analysis modules for pymatgen☆59Updated this week
- General purpose tools for high-throughput catalysis☆98Updated 6 months ago
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- ☆110Updated 3 months ago
- ☆72Updated 2 years ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/ja…☆93Updated 4 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆223Updated this week
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- New API client for the Materials Project☆151Updated this week