choderalab / modelforgeLinks
Infrastructure to implement and train NNPs
☆18Updated last month
Alternatives and similar repositories for modelforge
Users that are interested in modelforge are comparing it to the libraries listed below
Sorting:
- Force-field-enhanced Neural Networks optimized library☆57Updated 3 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆23Updated 2 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated this week
- Mindless molecule generator in a Python package.☆39Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- Partial Charge assignment for Molecular Dynamics☆21Updated last month
- A universal ML model to predict molecular dynamics trajectories with long time steps☆21Updated 2 months ago
- OpenFF NAGL☆17Updated this week
- Training Neural Network potentials through customizable routines in JAX.☆44Updated 3 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated last year
- Repository of Quantum Datasets Publicly Available☆48Updated 2 months ago
- ☆20Updated 3 years ago
- OpenMM plugin to interface with XTB☆16Updated 6 months ago
- ☆59Updated this week
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Python program for modelling and simulating polymers.☆39Updated last month
- High-performance operations for neural network potentials☆93Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- N-Dimensional MD engine with symmetry group constraints written in C☆50Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- ☆60Updated last month