qcscine / molassemblerLinks
Chemoinformatics toolkit with support for inorganic molecules
☆44Updated 2 months ago
Alternatives and similar repositories for molassembler
Users that are interested in molassembler are comparing it to the libraries listed below
Sorting:
- ☆86Updated 2 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- ☆61Updated 5 months ago
- AIMNet-NSE model☆46Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- tmQM dataset files☆61Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ☆54Updated 2 months ago
- ☆22Updated 2 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆71Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆97Updated 2 weeks ago
- Mindless molecule generator in a Python package.☆39Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated last month
- A wrapper to run xtb inside Gaussian.☆24Updated 5 years ago
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆51Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆56Updated last week
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆47Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 11 months ago
- code for single-ended and double-ended molecular GSM☆64Updated 3 weeks ago
- Dihedral scanner with wavefront propagation☆35Updated 8 months ago
- Python program for modelling and simulating polymers.☆39Updated last week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last month