abelcarreras / posymLinks
Point symmetry analysis tool for theoretical chemistry objects
☆21Updated 2 months ago
Alternatives and similar repositories for posym
Users that are interested in posym are comparing it to the libraries listed below
Sorting:
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 4 months ago
- Generate isosurface from density data☆14Updated 8 months ago
- Tracking citations of atomistic simulation engines☆27Updated 3 weeks ago
- Quick tools for materials chemistry☆19Updated last year
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 3 years ago
- A general parser for VASP☆15Updated last week
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 11 months ago
- Electronegativity equilibration model for atomic partial charges☆22Updated 2 months ago
- Gaussian Approximation Potential Training☆17Updated 4 years ago
- ☆19Updated 7 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- Official Repository of the Optados code☆24Updated 2 months ago
- Pythonic electronic structure theory.☆23Updated last week
- MOHA: MOlecular HAmiltonian☆15Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆22Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- A Basic Symmetry Module (Python)☆17Updated 2 months ago
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Updated 5 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 5 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆26Updated last month
- Fast continuum solvation based on domain decomposition☆26Updated 3 months ago
- Draft for my book about implementing density functional theory☆20Updated 10 months ago
- ☆17Updated 10 months ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Updated 2 years ago
- ☆30Updated 5 years ago
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆19Updated 3 years ago