paesanilab / MB-FitLinks
☆17Updated last year
Alternatives and similar repositories for MB-Fit
Users that are interested in MB-Fit are comparing it to the libraries listed below
Sorting:
- OpenMM plugin for simulating electrochemical systems☆19Updated 8 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- ☆27Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- MLP training for molecular systems☆47Updated this week
- tmQM dataset files☆53Updated 2 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 8 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆54Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- ☆43Updated 2 years ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆94Updated last week
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated 4 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 weeks ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- A build recipe for Multiwfn on MacOS☆31Updated 3 weeks ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 4 years ago
- 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
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated last year
- ☆47Updated 9 months ago
- ☆58Updated last month
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago