chuanxun / StructurePrototypeAnalysisPackageLinks
Structure Prototype Analysis Package can analyze symmetry and compare similarity of a large number of atomic structures.
☆24Updated 2 years ago
Alternatives and similar repositories for StructurePrototypeAnalysisPackage
Users that are interested in StructurePrototypeAnalysisPackage are comparing it to the libraries listed below
Sorting:
- quick analysis of vasp calculation☆37Updated last year
- A code to compute the radial distribution function☆21Updated 6 years ago
- ☆26Updated 8 months ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆34Updated last month
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆30Updated 9 months ago
- A lightweight python package for reading and writing VASP ML_AB files☆39Updated 6 months ago
- ☆36Updated 5 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆31Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- Tools for Phono(3)py power users.☆34Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- ☆22Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago
- A set of tools used for setup, analysis and post-processing of Density Functional Theory (DFT) calculations performed with the VASP packa…☆16Updated 7 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆39Updated 11 months ago
- ☆19Updated 6 years ago
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆26Updated 5 years ago
- python workflow for GW-BSE calculation☆30Updated 2 years ago
- Occupation matrix control modification VASP☆50Updated 5 years ago
- Bash and Python scripts to perform simple post-processing and analyses on VASP calculation outputs.☆25Updated 7 years ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- Band structure unfolding made easy!☆54Updated last week
- ☆67Updated 2 years ago
- ☆15Updated 5 years ago
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated last year
- A code for generating irreducible site-occupancy configurations☆49Updated last year
- A computational framework to automate point defect calculations☆38Updated 7 years ago