abelcarreras / posymLinks
Point symmetry analysis tool for theoretical chemistry objects
☆20Updated 6 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☆23Updated 3 years ago
- Generate isosurface from density data☆14Updated 4 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 7 months ago
- Tracking citations of atomistic simulation engines☆24Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- ☆18Updated 6 years ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated last week
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Updated 2 years ago
- SPMS table of pseudopotentials☆19Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆32Updated 3 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 11 months ago
- DFT-D3 interface☆12Updated 2 years ago
- A general parser for VASP☆14Updated last week
- ☆14Updated 3 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 2 years ago
- Electro-Chemical Optimizer☆12Updated 6 months ago
- Lecture materials for: Ab initio methods in solid state physics.☆22Updated 9 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆19Updated last month
- Pythonic electronic structure theory.☆19Updated 4 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 2 months ago
- Official Repository of the Optados code☆23Updated 6 months ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- Draft for my book about implementing density functional theory☆19Updated 6 months ago
- ☆30Updated 5 years ago
- A collection of codes to compute dynamics and response quantities from Wannier90 output☆13Updated 3 months ago
- Quick tools for materials chemistry☆18Updated last year
- Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)☆24Updated last year
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 2 months ago
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆11Updated 10 months ago