grimme-lab / crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
☆30Updated last month
Alternatives and similar repositories for crest:
Users that are interested in crest are comparing it to the libraries listed below
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Partial Charge assignment for Molecular Dynamics☆17Updated 3 weeks ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- A lightweight script to make vector images of molecules☆11Updated 8 months ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- ☆16Updated 4 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- AIMNet-NSE model☆42Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆22Updated last month
- ☆29Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Package for consistent reporting of relative free energy results☆37Updated 2 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆19Updated 4 months ago
- An automated framework for generating optimized partial charges for molecules☆34Updated this week
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated this week
- ☆49Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago