Alternatives and similar repositories for DynamicsAE

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

• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆42Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• markovmodel / mdshare
  Get access to our MD data files.
  ☆30Updated 2 years ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆26Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 4 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆42Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• craabreu / ufedmm
  Unified Free Energy Dynamics (UFED) simulations with OpenMM
  ☆35Updated 5 months ago
• 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
• MDAnalysis / membrane-curvature
  MDAnalysis tool to calculate membrane curvature.
  ☆35Updated 6 months ago
• a1k12 / moleculetda
  A framework for using topological data analysis to extract structure/symmetry from scientific systems.
  ☆26Updated 3 years ago
• hsidky / srv
  ☆14Updated 5 years ago
• noegroup / reform
  A simple implementation of replica exchange MD simulations for OpenMM.
  ☆24Updated 4 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
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 5 months ago
• gpantel / MD_methods-and-analysis
  Repository for MD methods and analysis from submitted or published work
  ☆20Updated 2 years ago
• learningmatter-mit / Coarse-Graining-Auto-encoders
  ☆21Updated 6 years ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆19Updated 3 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆49Updated last year
• weitse-hsu / boltzmann_generators
  A repository for the final project implementing/applying Boltzmann generators for Computational Statistical Physics (PHYS 7810) at CU Bou…
  ☆25Updated 3 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated last week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆43Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆21Updated 4 years ago
• openpathsampling / ops_tutorial
  Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
  ☆17Updated last month
• 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
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago