Alternatives and similar repositories for GBCG

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

• argonne-lcf / molan
  Data analytics for molecular solids melting points
  ☆31Updated 2 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆39Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆41Updated 3 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆17Updated last year
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• markovmodel / mdshare
  Get access to our MD data files.
  ☆29Updated last year
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆42Updated 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.
  ☆19Updated 3 years ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆33Updated last year
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆15Updated last month
• kyonofx / mlcgmd
  [TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
  ☆73Updated 2 years ago
• fonsecag / FFAST
  ☆12Updated 5 months ago
• hsidky / srv
  ☆14Updated 5 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆24Updated 3 weeks ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆17Updated 6 months ago
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• atomistic-machine-learning / field_schnet
  ☆20Updated 3 years ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• Chenghao-Wu / AutoPoly
  Automatic generation of LAMMPS data file for atomistic and coarse-grained simulations of molecular and polymeric materials with various t…
  ☆14Updated last month
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆48Updated 2 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆45Updated last month
• ftherrien / inv-design
  GNN property predictor -> molecular generator
  ☆23Updated 2 weeks ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆50Updated 2 years ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated 3 weeks ago