THGLab / NewtonNetLinks
A Newtonian message passing network for deep learning of interatomic potentials and forces
☆45Updated 3 months ago
Alternatives and similar repositories for NewtonNet
Users that are interested in NewtonNet are comparing it to the libraries listed below
Sorting:
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆36Updated 9 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆19Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆48Updated 3 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 3 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆34Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆49Updated 2 months ago
- Force-field-enhanced Neural Networks optimized library☆59Updated this week
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆27Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆21Updated 11 months ago
- ☆20Updated 3 years ago
- Machine learning interatomic potential for condensed-phase reactive chemistry☆21Updated last year
- A Python library for constructing polymer topologies and coordinates☆16Updated last week
- ☆26Updated 11 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆78Updated 3 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- Robust NN MD simulator☆20Updated 2 years ago
- ☆33Updated 2 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated 2 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 5 months ago
- MLP training for molecular systems☆54Updated 2 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆55Updated this week