davkovacs / BOTNet-datasetsLinks
This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
☆19Updated 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:
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆85Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆36Updated last year
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆15Updated 6 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated last year
- Robust NN MD simulator☆21Updated 2 years ago
- Official implementation of DeepDFT model☆87Updated 2 years ago
- ☆35Updated 4 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆57Updated 4 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 9 months ago
- Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures☆15Updated 3 years ago
- ☆32Updated 4 months ago
- The architector python package - for 3D metal complex design. C22085☆79Updated last week
- Flow matching for accelerated simulation of atomic transport☆56Updated 3 months ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated last month
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆71Updated 11 months ago
- A text-guided diffusion model for crystal structure generation☆74Updated 8 months ago
- ☆11Updated 2 years ago
- ☆23Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆51Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Shared repo for trajectory analysis and infrastructure development☆23Updated last year
- ☆12Updated 10 months ago
- Graph neural network potential with charge transfer☆37Updated 3 years ago