williamratcliff / GNN-tutorial-APS-March-2023Links
These are the slides associated with the GNN tutorial at the APS March Meeting
☆21Updated 2 years ago
Alternatives and similar repositories for GNN-tutorial-APS-March-2023
Users that are interested in GNN-tutorial-APS-March-2023 are comparing it to the libraries listed below
Sorting:
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 years ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- The Wren sits on its Roost in the Aviary.☆56Updated 2 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 7 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 3 years ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆44Updated 10 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- ☆32Updated 4 years ago
- Official implementation of DeepDFT model☆79Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆38Updated 2 years ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆76Updated 3 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated 2 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆40Updated 3 months ago
- Unsupervised learning of atomic scale dynamics from molecular dynamics.☆81Updated 3 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆19Updated 3 weeks ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- ☆26Updated last week
- "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…☆34Updated 5 years ago
- Python Suite for Advanced General Ensemble Simulations☆88Updated 3 weeks ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- Deprecated - see `pair_nequip_allegro`☆44Updated 2 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 3 years ago
- MCMC-based algorithm for sampling surface reconstructions☆33Updated 2 months ago
- ☆33Updated 8 months ago
- The architector python package - for 3D metal complex design. C22085☆58Updated last week
- data and code to reduplicate paper: Topological representations of crystalline compounds for the machine-learning prediction of materials…☆20Updated 4 years ago