ericchansen / q2mm
Quantum to Molecular Mechanics (Q2MM)
☆22Updated last year
Alternatives and similar repositories for q2mm:
Users that are interested in q2mm are comparing it to the libraries listed below
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated this week
- Dihedral scanner with wavefront propagation☆32Updated 10 months ago
- Utilities for molecular volume calculation☆10Updated 6 years ago
- ☆57Updated 3 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- tmQM dataset files☆47Updated 6 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations☆27Updated 2 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 9 months ago
- COMP6 Benchmark dataset for ML potentials☆39Updated 6 years ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- ☆34Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- Mindless molecule generator in a Python package.☆22Updated this week
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- This is the repository corresponding to the TS-tools project.☆21Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 2 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated 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…☆37Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago