felixplasser / qc_pymolLinks
Scripts for using pymol together with quantum chemistry programs
☆18Updated 2 years ago
Alternatives and similar repositories for qc_pymol
Users that are interested in qc_pymol are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆70Updated this week
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- Quick Reaction Coordinate using Python☆39Updated last year
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- tmQM dataset files☆60Updated 8 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆61Updated 5 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- ☆33Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- MLP training for molecular systems☆54Updated last week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆49Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- code for single-ended and double-ended molecular GSM☆64Updated this week
- This is the repository corresponding to the TS-tools project.☆25Updated 3 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated 3 weeks ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- A Python script for rendering cube files generated by Psi4☆19Updated 8 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆35Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month
- The architector python package - for 3D metal complex design. C22085☆73Updated this week
- An ecosystem for digital reticular chemistry☆52Updated last year
- A fully featured ASE calculator for xTB☆22Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 10 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated this week