felixplasser / qc_pymol
Scripts for using pymol together with quantum chemistry programs
☆14Updated last year
Related projects ⓘ
Alternatives and complementary repositories for qc_pymol
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- ☆24Updated this week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Basis set optimization library for quantum chemistry☆32Updated 11 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- A Python script for rendering cube files generated by Psi4☆16Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- ☆18Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated 4 months ago
- Extended conductor-like polarizable continuum solvation model☆18Updated last month
- PyTorch Autodiff DFT-D3 Implementation.☆15Updated 3 weeks ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- ⚛ download and manipulate atomistic datasets☆38Updated last month
- ☆39Updated 3 weeks ago
- Moment Invariants Local Atomic Descriptor☆30Updated 3 months ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆20Updated this week
- Quick Reaction Coordinate using Python☆36Updated 5 months ago
- Tracking citations of atomistic simulation engines☆19Updated last week
- ☆19Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- OpenMM plugin for simulating electrochemical systems☆15Updated 2 months ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- ☆18Updated last month
- A fully featured ASE calculator for xTB☆13Updated last month
- A Python implementation of the direct MaxFlux method for transition state search☆22Updated 3 months ago