JacksonBurns / py2sambvca
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
☆21Updated 9 months ago
Alternatives and similar repositories for py2sambvca:
Users that are interested in py2sambvca are comparing it to the libraries listed below
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- MLP training for molecular systems☆42Updated this week
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Quick Reaction Coordinate using Python☆38Updated 8 months ago
- tmQM dataset files☆50Updated 6 months ago
- ☆41Updated 2 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆20Updated last year
- AI-enhanced computational chemistry☆77Updated 2 months ago
- code for single-ended and double-ended molecular GSM☆55Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated this week
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆19Updated 3 months ago
- ☆61Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated this week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- This is the repository corresponding to the TS-tools project.☆21Updated 4 months ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- ☆34Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆49Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 5 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- ☆64Updated this week
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 8 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆15Updated 4 months ago