saiscn / QO2Mol
☆17Updated last month
Alternatives and similar repositories for QO2Mol:
Users that are interested in QO2Mol are comparing it to the libraries listed below
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- ☆48Updated last month
- AIMNet-NSE model☆42Updated last year
- tmQM dataset files☆47Updated 6 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆39Updated 2 years ago
- ☆57Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- ☆45Updated 5 months ago
- Python library for adaptive QM/MM methods☆26Updated 5 years ago
- ☆22Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated this week
- ☆10Updated 5 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆72Updated 9 months ago
- Official implementation of DeepDFT model☆70Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 7 months ago
- Example scripts using the CSD Python API☆65Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- An elementary MD simulation program written in python☆23Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 5 years ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆46Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- OpenMM plugin to interface with PLUMED☆65Updated 3 months ago