Alternatives and similar repositories for SCFNN

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

• imagdau / aseMolec
  ☆25Updated last year
• zhangylch / EANN
  ☆19Updated 3 years ago
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆38Updated 4 years ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 3 years ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆19Updated last year
• vladislavivanistsev / RTIL-FF
  Gromacs Topology Files for common Ionic Liquids
  ☆20Updated 6 months ago
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 7 months ago
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆26Updated last month
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆48Updated this week
• BingqingCheng / MLP-highP-H
  ☆17Updated 4 years ago
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆22Updated 11 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated 11 months ago
• bwhou1997 / VAE-DFT
  ☆11Updated 6 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆27Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated 3 weeks ago
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆14Updated 6 years ago
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆21Updated 2 months ago
• Iourarum / GOPY
  ☆27Updated 2 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 7 months ago
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆19Updated 8 months ago
• Shen-Group / E2GNN
  ☆15Updated 6 months ago
• z-gong / mstk
  Molecular simulation toolkit
  ☆14Updated last week
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆18Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• lanl / Active-Learning-Framework
  ☆10Updated 2 years ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆27Updated 4 years ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆19Updated 11 months ago
• ZimmermanGroup / ZStruct
  code for ZStruct-2
  ☆14Updated 8 months ago
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆33Updated 3 months ago