gentle1999 / qm9star_query
A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
☆11Updated last month
Alternatives and similar repositories for qm9star_query:
Users that are interested in qm9star_query are comparing it to the libraries listed below
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Repository for the tmQMg-L dataset files.☆12Updated 3 weeks ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- MOPAC wrapper providing the PM6-ML correction☆15Updated 2 months ago
- ☆42Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 8 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆22Updated this week
- rule-based virtual polymer library generator☆32Updated 2 months ago
- tmQM dataset files☆52Updated last week
- MACE-OFF23 models☆31Updated 2 months ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆17Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆15Updated 5 months ago
- Automated calculation of cavity in molecular cages☆18Updated 2 weeks ago
- ☆53Updated 3 months ago
- Basic sanity checks for MOFs.☆26Updated last year
- MLP training for molecular systems☆46Updated last week
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- ☆46Updated 7 months ago
- A Molecular Stereostructure Descriptor based on Spherical Projection☆12Updated last year
- AIMNet-NSE model☆42Updated last year
- ☆66Updated 3 weeks ago
- A lightweight script to make vector images of molecules☆11Updated 8 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆27Updated 2 months ago
- ☆27Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- python code for Multi-Coordinate Driving (MCD) method☆13Updated 8 months ago
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Object-oriented refactoring of the YARP package☆11Updated this week