luigibonati / mlcolvar
A unified framework for machine learning collective variables for enhanced sampling simulations
☆98Updated 3 weeks ago
Alternatives and similar repositories for mlcolvar:
Users that are interested in mlcolvar are comparing it to the libraries listed below
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 8 months ago
- MLP training for molecular systems☆42Updated this week
- ☆57Updated 2 months ago
- ☆61Updated last month
- LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support☆39Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆64Updated 3 months ago
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated last week
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆78Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- A collection of Nerual Network Models for chemistry☆111Updated this week
- AI-enhanced computational chemistry☆77Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆85Updated 4 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- Thermal and photochemical reaction path optimization and discovery☆59Updated 9 months ago
- train and use graph-based ML models of potential energy surfaces☆69Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆95Updated 7 months ago
- ☆41Updated 2 years ago
- Molecular structure optimizer☆115Updated 2 years ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- ☆120Updated 5 months ago
- Force fields produced by the Open Force Field Initiative☆145Updated last month
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆62Updated 2 years ago
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆26Updated 4 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆64Updated last year
- Gromacs to Lammps simulation converter☆72Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆58Updated 6 months ago
- Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA☆44Updated this week
- MACE-OFF23 models☆32Updated 2 weeks ago
- ☆48Updated last month