lanl / PYSEQMLinks
an interface to semi-empirical quantum chemistry methods implemented with pytorch
☆70Updated last week
Alternatives and similar repositories for PYSEQM
Users that are interested in PYSEQM are comparing it to the libraries listed below
Sorting:
- ☆61Updated 4 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆94Updated this week
- ☆64Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated 5 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆109Updated this week
- Molecular structure optimizer☆127Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆55Updated 3 months ago
- tmQM dataset files☆58Updated 8 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆86Updated last month
- The course materials for "Machine Learning in Chemistry 101"☆84Updated 5 years ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆77Updated last month
- MLP training for molecular systems☆54Updated 2 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆115Updated 3 months ago
- Force-field-enhanced Neural Networks optimized library☆64Updated last week
- code for single-ended and double-ended molecular GSM☆63Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆47Updated last month
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 5 months ago
- ORCA Python Interface☆103Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆137Updated 3 weeks ago
- ☆54Updated last month
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆32Updated 4 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 5 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆53Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆56Updated 4 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year