trachote / crystalgrwLinks
CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks
☆13Updated 3 months ago
Alternatives and similar repositories for crystalgrw
Users that are interested in crystalgrw are comparing it to the libraries listed below
Sorting:
- ☆21Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 2 months ago
- ☆17Updated 4 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆19Updated 2 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated 2 weeks ago
- Phonons from ML force fields☆23Updated last month
- A collection of files related to machine learning force fields☆21Updated last year
- ☆24Updated this week
- A general parser for VASP☆14Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 10 months ago
- ☆22Updated 2 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 7 months ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆13Updated 2 months ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 11 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 4 months ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆28Updated last month
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 10 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Tools for machine learnt interatomic potentials☆34Updated this week
- ☆20Updated 8 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Updated 3 weeks ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 11 months ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- python workflow for GW-BSE calculation☆30Updated 2 years ago
- Generate isosurface from density data☆13Updated 3 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 7 months ago