saiscn / QO2MolLinks
☆19Updated 4 months ago
Alternatives and similar repositories for QO2Mol
Users that are interested in QO2Mol are comparing it to the libraries listed below
Sorting:
- AIMNet-NSE model☆47Updated 2 years ago
- byteff source code☆77Updated 11 months ago
- ☆35Updated 6 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆67Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆104Updated last year
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆55Updated 3 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated 2 weeks ago
- tmQM dataset files☆63Updated 10 months ago
- A package for all physics based/related models☆54Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆83Updated 3 years ago
- AI-enhanced computational chemistry☆131Updated last month
- Message Passing Neural Networks for Molecule Property Prediction☆49Updated 3 years ago
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- ☆52Updated 3 years ago
- G-SchNet extension for SchNetPack☆63Updated 2 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 9 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated 3 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ORCA Python Interface☆109Updated last week
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆47Updated last year
- Force-field-enhanced Neural Networks optimized library☆80Updated last month
- Reinforced dynamics☆51Updated 10 months ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago