tummfm / difftre
Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
☆31Updated 11 months ago
Alternatives and similar repositories for difftre:
Users that are interested in difftre are comparing it to the libraries listed below
- ☆22Updated last year
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆22Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated 6 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆32Updated this week
- Jax / Haiku implementation of DimeNet++.☆18Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆69Updated last year
- ☆21Updated 10 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆68Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆25Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆13Updated 2 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆15Updated 3 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 2 years ago
- MACE-OFF23 models☆32Updated 2 weeks ago
- ☆24Updated 9 months ago
- MLP training for molecular systems☆42Updated this week
- ☆44Updated 8 months ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆12Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in JAX☆13Updated this week
- ☆16Updated last year
- Basis set optimization library for quantum chemistry☆34Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- ☆48Updated last month
- Force-field-enhanced Neural Networks optimized library☆28Updated this week
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Repository of Quantum Datasets Publicly Available☆41Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆36Updated this week