Alternatives and similar repositories for GPIP

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

• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆21Updated 4 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 6 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆12Updated 10 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated last month
• isayevlab / aimnetcentral
  ☆43Updated last month
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆20Updated last year
• seonghann / tsdiff
  Diffusion model for transition state prediction
  ☆44Updated last year
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆25Updated 2 weeks ago
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆62Updated this week
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆23Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆53Updated 9 months ago
• TRI-AMDD / PolyGen
  ☆25Updated 6 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months ago
• gncs / botnet
  Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".
  ☆14Updated last year
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆83Updated 2 months ago
• NREL / m2p
  ☆34Updated 3 months ago
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 6 months ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆46Updated 3 weeks ago
• bytedance / byteff
  byteff source code
  ☆76Updated 8 months ago
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆23Updated 2 weeks ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆44Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated last week
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆37Updated 3 weeks ago
• manny405 / mcse
  Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
  ☆15Updated 3 years ago
• Martini-Force-Field-Initiative / Automartini_M3
  Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible
  ☆26Updated 3 months ago
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆140Updated last year