hklem / QMzymeLinks
QM-based enzyme model generation and validation.
☆15Updated last month
Alternatives and similar repositories for QMzyme
Users that are interested in QMzyme are comparing it to the libraries listed below
Sorting:
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆57Updated 2 weeks ago
- tmQM dataset files☆62Updated 9 months ago
- MLP training for molecular systems☆55Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- ☆19Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- A package for all physics based/related models☆54Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- MACE-OFF23 models☆58Updated 11 months ago
- ORCA Python Interface☆106Updated this week
- ☆78Updated last year
- sTDA-xTB Hamiltonian for ground state☆22Updated 3 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆124Updated 5 months ago
- AIMNet-NSE model☆46Updated 2 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 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆118Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 months ago
- ☆54Updated 3 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Quick Reaction Coordinate using Python☆39Updated last year
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆25Updated 5 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- Physical validation of molecular simulations☆57Updated last week