ericchansen / q2mmLinks
Quantum to Molecular Mechanics (Q2MM)
☆22Updated 2 years ago
Alternatives and similar repositories for q2mm
Users that are interested in q2mm are comparing it to the libraries listed below
Sorting:
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- The course materials for "Machine Learning in Chemistry 101"☆80Updated 4 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated last month
- ☆60Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- ☆25Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆79Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆51Updated last year
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆60Updated last week
- Nudged-Elastic Band implementation in python☆25Updated 8 years ago
- Utilities for molecular volume calculation☆11Updated 7 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Data analytics for molecular solids melting points☆31Updated 2 years ago
- ☆51Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆30Updated 6 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆60Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Updated 5 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- Mindless molecule generator in a Python package.☆38Updated 2 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago