njzjz / openbabel-wheel
☆12Updated last month
Related projects ⓘ
Alternatives and complementary repositories for openbabel-wheel
- Efficient And Fully Differentiable Extended Tight-Binding☆66Updated last week
- MLP training for molecular systems☆39Updated last week
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆14Updated 4 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆44Updated 2 years ago
- A... M... L...☆47Updated 2 years ago
- Thermal and photochemical reaction path optimization and discovery☆55Updated 6 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆69Updated last week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆38Updated 5 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆51Updated 2 months ago
- AI-enhanced computational chemistry☆65Updated this week
- Light-weight tight-binding framework☆96Updated this week
- code for single-ended and double-ended molecular GSM☆52Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆61Updated this week
- tmQM dataset files☆46Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated last week
- MBX is an energy and force calculator for data-driven many-body simulations.☆30Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆44Updated this week
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆19Updated 6 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆61Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- MACE-MP models☆48Updated 6 months ago
- Gromacs to Lammps simulation converter☆68Updated 11 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated last week
- ☆36Updated 2 years ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆30Updated 4 months ago
- ☆43Updated 2 weeks ago
- Force field for ionic liquids☆55Updated 3 months ago
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- ☆48Updated 3 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago