choderalab / modelforgeLinks
Infrastructure to implement and train NNPs
☆19Updated 3 weeks ago
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☆59Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated last month
- Mindless molecule generator in a Python package.☆39Updated 3 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆23Updated 2 weeks ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆31Updated last week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 3 months ago
- OpenFF NAGL☆17Updated this week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated 3 weeks ago
- Repository of Quantum Datasets Publicly Available☆50Updated 3 months ago
- 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…☆54Updated last year
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- Partial Charge assignment for Molecular Dynamics☆22Updated 2 months ago
- A Python library for constructing polymer topologies and coordinates☆16Updated 2 weeks ago
- OpenMM plugin to interface with XTB☆17Updated 7 months ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 8 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 3 months ago
- fast functionalisation of molecules☆37Updated 3 years ago
- High-performance operations for neural network potentials☆93Updated 7 months ago
- ☆61Updated last month
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- ☆61Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆51Updated 2 months ago
- MLP training for molecular systems☆54Updated 3 weeks ago
- core data models of the Open Free Energy ecosystem☆37Updated last week