davkovacs / BOTNet-datasets
This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
☆18Updated 2 years ago
Alternatives and similar repositories for BOTNet-datasets:
Users that are interested in BOTNet-datasets are comparing it to the libraries listed below
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated 11 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 8 months ago
- Implementing PaiNN in Pytorch Geometric☆13Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated 6 months ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆45Updated last year
- 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
- ☆22Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆25Updated last year
- Alchemical machine learning interatomic potentials☆14Updated 3 months ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆17Updated 5 months ago
- ☆31Updated 4 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆17Updated 2 months ago
- MACE-OFF23 models☆32Updated 3 weeks ago
- A Reinforcement Framework for Inverse Design of MOFs☆25Updated 6 months ago
- ☆11Updated 3 months ago
- ☆24Updated 10 months ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆16Updated 2 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆15Updated 3 months ago
- ☆10Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆22Updated this week
- Particle-mesh based calculations of long-range interactions in PyTorch☆33Updated this week
- ☆19Updated 11 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Official implementation of DeepDFT model☆70Updated last year
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- tmQM dataset files☆47Updated 6 months ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆45Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆33Updated last month
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆69Updated 2 years ago