NU-CEM / ThermoPotLinks
Python package for calculating thermodynamic potentials from first-principles calculations
☆14Updated last year
Alternatives and similar repositories for ThermoPot
Users that are interested in ThermoPot are comparing it to the libraries listed below
Sorting:
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 10 months ago
- A script for calculating Fermi-Softness.☆13Updated 3 years ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆17Updated 2 years ago
- Some useful vasp scripts and tools☆22Updated 5 years ago
- 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
- 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
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Updated 5 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Quick tools for materials chemistry☆19Updated last year
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated last month
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Updated 3 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Updated 2 years ago
- ☆20Updated 8 months ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆29Updated 3 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆13Updated 5 months ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Updated 4 years ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated 2 years ago
- Phonon for AiiDA☆20Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- extract third order force constants from TDEP output☆10Updated 5 years ago
- Tools for Phono(3)py power users.☆34Updated last year
- Python program for analyzing the output files of phonopy.☆14Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆41Updated 11 months ago
- TDEP Tutorials☆32Updated 3 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆14Updated 5 years ago
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Updated last month
- quick analysis of vasp calculation☆37Updated last year