hackingmaterials / robocrystallographer
Automatic generation of crystal structure descriptions.
☆103Updated this week
Related projects ⓘ
Alternatives and complementary repositories for robocrystallographer
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆80Updated last week
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Statistical Mechanics on Lattices☆65Updated this week
- scripts to load all data from ICSD, Materials Project, and OQMD☆51Updated 2 years ago
- ☆62Updated last year
- Machine Learning Interatomic Potential Predictions☆87Updated 9 months ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆55Updated this week
- Defect structure-searching employing chemically-guided bond distortions☆83Updated 2 weeks ago
- Electronic transport properties from first-principles calculations☆135Updated 3 weeks ago
- The Temperature Dependent Effective Potentials (TDEP) code☆65Updated this week
- Python package to analyse electron density & electrostatic potential grids☆85Updated 10 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆58Updated 8 months ago
- Generating Deep Potential with Python☆62Updated this week
- A python library for calculating materials properties from the PES☆66Updated 2 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆41Updated 5 months ago
- ☆40Updated 3 months ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆141Updated this week
- The Element Movers Distance for chemical composition similarity☆31Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- Derivative structure enumeration library☆62Updated last week
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 9 months ago
- ☆64Updated 3 years ago
- A grain boundary generation code☆56Updated last year
- Python package to aid materials design and informatics☆100Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆72Updated last year
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆98Updated 2 weeks ago
- Defect analysis modules for pymatgen☆42Updated this week
- CrySPY is a crystal structure prediction tool written in Python.☆117Updated 5 months ago
- General purpose tools for high-throughput catalysis☆85Updated 4 months ago