Alternatives and similar repositories for ani-1xnr

Users that are interested in ani-1xnr are comparing it to the libraries listed below

• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆43Updated 3 weeks ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆51Updated 3 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated this week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• m3g / Packmol.jl
  The future of Packmol
  ☆37Updated 2 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆43Updated last week
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆32Updated last year
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆24Updated 9 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆52Updated 3 years ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆15Updated 6 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• tongzhugroup / NNREAX
  NN PES for reactions.
  ☆11Updated 3 years ago
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆39Updated last year
• HMakkiMD / PolySMart
  Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package
  ☆23Updated 6 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆53Updated 3 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 8 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated 2 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆21Updated 10 months ago
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆21Updated 2 months ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last month
• leeping / nanoreactor
  Nanoreactor analysis codes (not yet released)
  ☆11Updated 2 years ago
• noid-group / BOCS
  Bottom-up Open-source Coarse-graining Software
  ☆19Updated last year
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆19Updated 6 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆31Updated last month
• tommason14 / modified_polymatic
  ☆13Updated 3 years ago
• ChengUCB / les
  ☆24Updated 2 weeks ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆21Updated 11 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year