sliutheorygroup / UniPero
☆9Updated 3 weeks ago
Alternatives and similar repositories for UniPero:
Users that are interested in UniPero are comparing it to the libraries listed below
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated last month
- Deep Potential Evolution Accelerator☆16Updated 2 weeks ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last week
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆26Updated 7 months ago
- ☆37Updated 6 months ago
- Tools for Phono(3)py power users.☆33Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆32Updated last year
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Band structure unfolding made easy!☆50Updated 3 weeks ago
- ☆41Updated 6 years ago
- scripts to load all data from ICSD, Materials Project, and OQMD☆55Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 6 months ago
- Interfacial Phonon code☆26Updated 2 years ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆21Updated last year
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 2 months ago
- ☆66Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 2 months ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- ASE interface for fully constant potential with VASP☆31Updated 5 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated last month
- Molecular dynamics package designed for the SIESTA DFT code.☆14Updated 2 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆55Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆27Updated 11 months ago
- Visualize vibrational modes from VASP calculations☆40Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆78Updated 2 weeks ago