VHchavez / molyLinks
Molecular Visualization powered by Plotly
☆18Updated 3 years ago
Alternatives and similar repositories for moly
Users that are interested in moly are comparing it to the libraries listed below
Sorting:
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- fast functionalisation of molecules☆39Updated 4 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 2 weeks ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆24Updated 2 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆35Updated last week
- ☆62Updated 7 months ago
- ☆23Updated 3 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆23Updated 3 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆38Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆36Updated 7 months ago
- Automated calculation of cavity in molecular cages☆24Updated 2 months ago
- Implementation of various machine learning representations for molecules☆25Updated 4 years ago
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆27Updated last year
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 8 months ago
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago