thomasple / FeNNolLinks
Force-field-enhanced Neural Networks optimized library
☆57Updated this week
Alternatives and similar repositories for FeNNol
Users that are interested in FeNNol are comparing it to the libraries listed below
Sorting:
- ☆59Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆108Updated 2 weeks ago
- MLP training for molecular systems☆49Updated this week
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- MACE-OFF23 models☆42Updated 6 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆41Updated this week
- Mindless molecule generator in a Python package.☆39Updated last month
- A library for building equivariant neural networks and a zoo of implementations & examples.☆32Updated 2 years ago
- ☆35Updated this week
- High-performance operations for neural network potentials☆93Updated 5 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆18Updated 3 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago
- AIMNet-NSE model☆45Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆53Updated this week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆22Updated last week
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆21Updated last month
- train and use graph-based ML models of potential energy surfaces☆99Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆75Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Repository of Quantum Datasets Publicly Available☆49Updated last month
- This is the repository corresponding to the TS-tools project.☆23Updated last week
- Development of High-Throughput Polymer Network Atomistic Simulation☆23Updated 8 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago