atztogo / phonondb
URL links to phonondb data
☆29Updated 8 months ago
Alternatives and similar repositories for phonondb:
Users that are interested in phonondb are comparing it to the libraries listed below
- Band structure unfolding made easy!☆50Updated this week
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Visualize vibrational modes from VASP calculations☆41Updated 3 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆33Updated 2 years ago
- Tools for Phono(3)py power users.☆33Updated last year
- ☆67Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated 2 months ago
- ☆38Updated 6 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated 3 months ago
- ☆41Updated 6 years ago
- quick analysis of vasp calculation☆35Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆33Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 3 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆25Updated last year
- Defect analysis modules for pymatgen☆48Updated this week
- ☆19Updated 4 months ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆41Updated 11 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆57Updated this week
- ASE interface for fully constant potential with VASP☆32Updated 6 months 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
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated 2 weeks ago
- TDEP Tutorials☆29Updated last week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated 3 weeks ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆49Updated 3 weeks ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆28Updated 5 months ago
- ☆36Updated 5 years ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated last year