patonlab / pyQRC
Quick Reaction Coordinate using Python
☆38Updated 8 months ago
Alternatives and similar repositories for pyQRC:
Users that are interested in pyQRC are comparing it to the libraries listed below
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆38Updated last month
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- ☆58Updated 4 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles☆27Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated last week
- code for single-ended and double-ended molecular GSM☆55Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 7 months ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆19Updated this week
- MLP training for molecular systems☆43Updated last week
- ☆46Updated 6 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆21Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ☆16Updated 5 months ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆25Updated last week
- ☆66Updated last week
- This is the repository corresponding to the TS-tools project.☆22Updated 4 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month