Alternatives and similar repositories for boltzmann_generators

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

• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 3 years ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆19Updated 2 years ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆51Updated this week
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 3 weeks ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆44Updated last month
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 4 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• SSAGESLabs / PySAGES
  Python Suite for Advanced General Ensemble Simulations
  ☆91Updated last week
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 5 months ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated this week
• NREL / m2p
  ☆34Updated 3 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆57Updated 7 months ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆24Updated last month
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 6 years ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 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
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 2 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆83Updated 5 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
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆61Updated last month
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆44Updated last year
• webbtheosim / poly-topoGNN-vae
  ☆18Updated last year
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆23Updated 5 years ago
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 4 years ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 10 months ago