qcscine / sparrow
☆78Updated 3 weeks ago
Related projects: ⓘ
- Thermal and photochemical reaction path optimization and discovery☆53Updated 4 months ago
- code for single-ended and double-ended molecular GSM☆51Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆60Updated this week
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- tmQM dataset files☆46Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆94Updated 2 months ago
- ☆57Updated this week
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆39Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆64Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated this week
- Molecular structure optimizer☆111Updated last year
- Basis set optimization library for quantum chemistry☆32Updated 9 months ago
- Light-weight tight-binding framework☆93Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆43Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆65Updated 2 years ago
- ☆19Updated 3 weeks ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆35Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆54Updated this week
- MLP training for molecular systems☆29Updated 3 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆54Updated 2 months ago
- An open source Python framework for transition interface and path sampling calculations.☆103Updated 2 weeks ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆28Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- Tools to interface ChIMES with various external codes.☆20Updated last month
- Generate and predict molecular electron densities with Euclidean Neural Networks☆40Updated 11 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆39Updated 2 years ago
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆127Updated 2 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆41Updated 4 years ago
- Chemoinformatics toolkit with support for inorganic molecules☆32Updated 3 weeks ago