Alternatives and similar repositories for MPIDOpenMMPlugin

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

• ntampellini / TSCoDe
  TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…
  ☆13Updated last year
• openforcefield / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆18Updated last year
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆23Updated 3 weeks ago
• atomistic-machine-learning / field_schnet
  ☆21Updated 3 years ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆23Updated 2 weeks ago
• tongzhugroup / NNREAX
  NN PES for reactions.
  ☆11Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• openkim / libdescriptor
  Auto-differentiated descriptors using Enzyme
  ☆12Updated 9 months ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆19Updated 2 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 4 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆59Updated 5 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆25Updated 3 months ago
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 6 months ago
• VHchavez / moly
  Molecular Visualization powered by Plotly
  ☆18Updated 3 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 8 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆32Updated 3 weeks ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 6 months ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated 2 weeks ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• MDAnalysis / distopia
  SIMD instructions for faster distance calculations.
  ☆24Updated 2 months ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆50Updated last year
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated last year
• ekwan / PyQuiver
  kinetic isotope effect prediction with Gaussian
  ☆17Updated 2 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆18Updated 3 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆41Updated 3 years ago