Q2MM / q2mmLinks
Quantum to Molecular Mechanics (Q2MM)
☆25Updated 2 weeks ago
Alternatives and similar repositories for q2mm
Users that are interested in q2mm are comparing it to the libraries listed below
Sorting:
- Quick Reaction Coordinate using Python☆39Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- MLP training for molecular systems☆51Updated 2 weeks ago
- ☆26Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago
- ☆48Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆17Updated 10 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆51Updated 11 months ago
- tmQM dataset files☆53Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆53Updated 3 months ago
- ☆23Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- ORCA Python Interface☆75Updated last week
- Object-oriented refactoring of the YARP package☆18Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆76Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆55Updated 3 weeks ago
- Scripts for using pymol together with quantum chemistry programs☆18Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 6 months ago
- ☆60Updated last month
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆24Updated 9 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago