Alternatives and similar repositories for NewtonNet:

Users that are interested in NewtonNet are comparing it to the libraries listed below

• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated 11 months ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆13Updated 2 years ago
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆43Updated 3 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆33Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆70Updated last year
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆17Updated 5 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆47Updated 6 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆39Updated 2 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆14Updated 3 months ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆25Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆45Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆32Updated 3 weeks ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆48Updated last month
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆15Updated 3 months ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆35Updated 8 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆36Updated 2 weeks ago
• mariogeiger / nequip-jax
  ☆22Updated last year
• imagdau / aseMolec
  ☆24Updated 10 months ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆17Updated 8 months ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆69Updated 2 years ago
• kjappelbaum / moffragmentor
  Split a MOF into its building blocks.
  ☆22Updated 2 years ago