uiocompcat / tmQMg-LLinks
Repository for the tmQMg-L dataset files.
☆13Updated 11 months ago
Alternatives and similar repositories for tmQMg-L
Users that are interested in tmQMg-L are comparing it to the libraries listed below
Sorting:
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 3 months ago
- MLP training for molecular systems☆56Updated last week
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Updated 7 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last month
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Automated Complex Generator☆14Updated last year
- ☆19Updated last month
- A fully featured ASE calculator for xTB☆24Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- tmQM dataset files☆64Updated 10 months ago
- Gromacs Topology Files for common Ionic Liquids☆24Updated 2 weeks ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- ☆52Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- MACE-OFF23 models☆59Updated last year
- Automated calculation of cavity in molecular cages☆24Updated 2 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 2 weeks ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆128Updated 6 months ago
- A Python package to compute and analyze transport properties.☆16Updated 6 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 7 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆51Updated 3 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Updated 3 weeks ago