SMTG-Bham / sumoLinks
Heavyweight plotting tools for ab initio calculations
☆234Updated 6 months ago
Alternatives and similar repositories for sumo
Users that are interested in sumo are comparing it to the libraries listed below
Sorting:
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆221Updated this week
- Electronic transport properties from first-principles calculations☆157Updated 2 weeks ago
- Phonon anharmonicity analysis from molecular dynamics☆133Updated last month
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆129Updated last week
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆252Updated 6 months ago
- Defect structure-searching employing chemically-guided bond distortions☆108Updated last week
- Solvation model for the plane wave DFT code VASP.☆164Updated last month
- A Python library for electronic structure pre/post-processing☆190Updated this week
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆174Updated last week
- band plot using python matplotlib☆178Updated last year
- New ASE compliant Python interface to VASP☆134Updated 3 years ago
- Anharmonic Lattice Dynamics☆162Updated this week
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆177Updated 9 years ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated this week
- atomate2 is a library of computational materials science workflows☆249Updated this week
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 6 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- LAMMPS interface for phonon calculations using phonopy☆88Updated last week
- The Materials Project Workshop Curriculum☆116Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆120Updated 3 years ago
- Derivative structure enumeration library☆80Updated 11 months ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆139Updated last week
- Fix lattice component(s) during relaxation in VASP☆126Updated 3 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆144Updated 7 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆63Updated 2 months ago
- A grain boundary generation code☆78Updated 2 years ago
- Concentric Approximation - Non-adiabatic Coupling☆25Updated 8 months ago
- Effective Mass Calculator for Semiconductors☆110Updated 5 years ago
- ☆60Updated 3 years ago