qcscine / sparrowLinks
☆84Updated 9 months ago
Alternatives and similar repositories for sparrow
Users that are interested in sparrow are comparing it to the libraries listed below
Sorting:
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- ☆48Updated 9 months ago
- ☆21Updated 9 months ago
- tmQM dataset files☆53Updated 2 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- ☆57Updated 2 weeks ago
- Molecular structure optimizer☆118Updated 2 years ago
- MLP training for molecular systems☆47Updated last week
- code for single-ended and double-ended molecular GSM☆58Updated 2 weeks ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆51Updated this week
- Basis set optimization library for quantum chemistry☆35Updated last year
- ☆58Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Scripts for using pymol together with quantum chemistry programs☆17Updated last year
- Chemoinformatics toolkit with support for inorganic molecules☆38Updated 9 months ago
- A package for all physics based/related models☆51Updated 8 months ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 weeks ago
- Physical validation of molecular simulations☆56Updated last month
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- ☆43Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆49Updated this week
- Python Library for Automating Molecular Simulations☆77Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Flexible storage of chemical topology for molecular simulation☆59Updated this week