rsdefever / GenStrIdeLinks
A generalized deep learning approach for local structure identification in molecular simulations. See https://doi.org/10.1039/C9SC02097G for full details.
☆17Updated 5 years ago
Alternatives and similar repositories for GenStrIde
Users that are interested in GenStrIde are comparing it to the libraries listed below
Sorting:
- tmQM dataset files☆54Updated 6 months ago
- ☆86Updated last year
- ☆61Updated 2 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 2 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Molecular structure optimizer☆125Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- code for single-ended and double-ended molecular GSM☆63Updated last month
- Python Library for Automating Molecular Simulations☆85Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆103Updated this week
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- An open source Python framework for transition interface and path sampling calculations.☆112Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆82Updated this week
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆97Updated 2 months ago
- ☆51Updated last year
- This library tackles the construction and efficient execution of computational chemistry workflows☆49Updated last year
- MLP training for molecular systems☆54Updated this week
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 11 months ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆103Updated last month
- Physical validation of molecular simulations☆56Updated 2 months ago
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆73Updated 2 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago