Alternatives and similar repositories for NewtonNet:

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

• 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
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆30Updated 4 months 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
• mir-group / nequip-input-files
  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
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 2 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆47Updated last year
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆44Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated 2 weeks ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 8 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated 2 weeks ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• BlauGroup / HiPRGen
  ☆25Updated 5 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆30Updated last month
• 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
  ☆37Updated this week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆75Updated 2 years ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆17Updated 5 months ago
• imagdau / aseMolec
  ☆25Updated last year
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆19Updated 10 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆52Updated last month
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• manny405 / mcse
  Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
  ☆14Updated 2 years ago