THGLab / NewtonNetLinks
A Newtonian message passing network for deep learning of interatomic potentials and forces
☆43Updated last month
Alternatives and similar repositories for NewtonNet
Users that are interested in NewtonNet are comparing it to the libraries listed below
Sorting:
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 6 months 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
- Force-field-enhanced Neural Networks optimized library☆57Updated this week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆36Updated 3 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆20Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 10 months ago
- The architector python package - for 3D metal complex design. C22085☆61Updated last week
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- MLP training for molecular systems☆49Updated last week
- Zero Shot Molecular Generation via Similarity Kernels☆21Updated last month
- ☆59Updated last month
- ☆17Updated 11 months ago
- ☆19Updated 3 years ago
- ☆19Updated 3 weeks ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 10 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆39Updated 2 months ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆26Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆39Updated 2 years ago
- ☆31Updated 3 weeks ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 8 months ago
- N-Dimensional MD engine with symmetry group constraints written in C☆48Updated 11 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆20Updated 2 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year