Alternatives and similar repositories for Neural-Network-Models-for-Chemistry

Users that are interested in Neural-Network-Models-for-Chemistry are comparing it to the libraries listed below

• ACEsuit / mace-foundations
  MACE foundation models (MP, OMAT, Matpes)
  ☆182Updated last month
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆124Updated 3 months ago
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆126Updated this week
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆117Updated last week
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆129Updated this week
• BingqingCheng / cace
  ☆110Updated 2 weeks ago
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆80Updated 7 months ago
• grimme-lab / g-xtb
  Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).
  ☆120Updated 4 months ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆208Updated 2 weeks ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆67Updated last week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated 2 weeks ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 3 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆111Updated last week
• duartegroup / autodE
  automated reaction profile generation
  ☆194Updated last month
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆77Updated last week
• zhangylch / REANN
  ☆62Updated last year
• imagdau / aseMolec
  ☆32Updated 3 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆67Updated 3 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated 2 weeks ago
• orlandoacevedo / IL
  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)
  ☆72Updated last year
• hjkgrp / molSimplify
  molSimplify code
  ☆205Updated 2 weeks ago
• isayevlab / AIMNet2
  ☆155Updated last year
• 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…
  ☆29Updated 5 years ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆64Updated 10 months ago
• Andrew-S-Rosen / QMOF
  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
  ☆157Updated last month
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆82Updated 3 years ago
• faccts / opi
  ORCA Python Interface
  ☆105Updated 3 weeks ago
• zhaoqy1996 / YARP
  ☆49Updated 3 years ago