MolSSI / QCArchiveExamplesLinks
Getting started docs, examples, tutorials, and use cases.
☆11Updated 4 years ago
Alternatives and similar repositories for QCArchiveExamples
Users that are interested in QCArchiveExamples are comparing it to the libraries listed below
Sorting:
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated last year
- Molecular structure optimizer☆125Updated 2 years ago
- Dihedral scanner with wavefront propagation☆34Updated 4 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆79Updated last week
- ☆86Updated last year
- tmQM dataset files☆53Updated 5 months ago
- Physical validation of molecular simulations☆56Updated last month
- code for single-ended and double-ended molecular GSM☆62Updated last month
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 2 months ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- ☆51Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆96Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- ☆60Updated last month
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Software Suite for Advanced General Ensemble Simulations☆89Updated 2 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Geometry optimization code that includes the TRIC coordinate system☆184Updated last month
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 3 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- Python Library for Automating Molecular Simulations☆85Updated this week
- A python module for manipulating cartesian and internal coordinates.☆85Updated last month
- Light-weight tight-binding framework☆157Updated 3 weeks ago
- Δ-QML for medicinal chemistry☆103Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year