Alternatives and similar repositories for ops_tutorial

Users that are interested in ops_tutorial 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
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 3 years ago
• weiHelloWorld / accelerated_sampling_with_autoencoder
  Accelerated sampling framework with autoencoder-based method
  ☆23Updated 6 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆40Updated 3 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆18Updated 3 months ago
• hsidky / srv
  ☆14Updated 5 years ago
• markovmodel / mdshare
  Get access to our MD data files.
  ☆30Updated 2 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• apallath / WHAM
  Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…
  ☆21Updated last year
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆21Updated 3 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 6 months ago
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆44Updated 5 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
  ☆45Updated last month
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• NREL / m2p
  ☆35Updated 5 months ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆18Updated 10 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
• mosdef-hub / mosdef_tutorials
  A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit
  ☆28Updated last year
• lab-cosmo / sketchmap
  Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular
  ☆48Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• selimsami / qforce
  ☆61Updated 6 months ago
• p-j-smith / lipyphilic
  A Python toolkit for the analyis of lipid membrane simulations
  ☆33Updated 2 months ago
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated this week
• coarse-graining / cgnet
  learning coarse-grained force fields
  ☆65Updated 4 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• olsenlabmit / BCDB
  The Block Copolymer Phase Behavior Database (BCDB)
  ☆20Updated last year