paesanilab / MB-FitLinks
☆17Updated 2 years ago
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☆21Updated 11 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- AutoTST: A framework to perform automated transition state theory calculations☆41Updated last year
- ☆28Updated 3 years ago
- Molecular simulation toolkit☆16Updated 3 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- ☆60Updated last month
- MLP training for molecular systems☆52Updated last week
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated 3 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- ☆17Updated 10 months ago
- ☆26Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆32Updated 10 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- rNets: A standalone package to visualize reaction networks☆16Updated 10 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…☆43Updated 6 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 5 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- ☆23Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- A Python package to compute and analyze transport properties.☆13Updated last month