This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
☆20Aug 30, 2022Updated 3 years ago
Alternatives and similar repositories for BOTNet-datasets
Users that are interested in BOTNet-datasets are comparing it to the libraries listed below
Sorting:
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆15Jul 3, 2025Updated 7 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆18Dec 4, 2025Updated 2 months ago
- Continual Resilient (CoRe) Optimizer for PyTorch☆11Jun 10, 2024Updated last year
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- ☆24Oct 9, 2025Updated 4 months ago
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Yaff is yet another force-field code☆37Oct 6, 2022Updated 3 years ago
- A program for the conformational search in flexible acyclic molecules☆11Jul 12, 2022Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Oct 29, 2024Updated last year
- ☆11Jun 11, 2025Updated 8 months ago
- NN PES for reactions.☆11May 27, 2022Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Apr 26, 2023Updated 2 years ago
- Data and code for graph neural network accelerated molecular dynamics☆41Feb 15, 2022Updated 4 years ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 10 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Feb 13, 2024Updated 2 years ago
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Nov 17, 2023Updated 2 years ago
- ☆12Feb 15, 2026Updated 2 weeks ago
- Equivariant machine learning interatomic potentials in JAX.☆87Feb 10, 2026Updated 2 weeks ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85May 6, 2022Updated 3 years ago
- Computational chemistry benchmark data sets for non-covalent interactions☆29Jan 13, 2025Updated last year
- GemNet model in PyTorch, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆216Apr 26, 2023Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆28Oct 14, 2021Updated 4 years ago
- Metadynamics code on the G-space.☆15Jan 14, 2026Updated last month
- ML benchmarking and pipeling framework☆15Oct 28, 2025Updated 4 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated 3 weeks ago
- RAGSkeleton: A foundational, modular framework for building customizable Retrieval-Augmented Generation (RAG) systems across any domain.☆14Jun 24, 2025Updated 8 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Jan 6, 2025Updated last year
- Heterogeneous relational message passing networks (HermNet)☆14Oct 10, 2022Updated 3 years ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 3 weeks ago
- Fast Numba-enabled CPU and GPU computations of Earth Mover's (scipy.stats.wasserstein_distance) and Euclidean distances.☆18Jan 3, 2025Updated last year
- ☆17Mar 24, 2025Updated 11 months ago
- Data Science for Materials - Collection of Open Educational Resources☆16Jun 18, 2025Updated 8 months ago
- ☆120Feb 10, 2026Updated 2 weeks ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆37Feb 29, 2024Updated 2 years ago
- NequIP is a code for building E(3)-equivariant interatomic potentials☆868Updated this week
- kinetic isotope effect prediction with Gaussian☆17Mar 25, 2023Updated 2 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago