Alternatives and similar repositories for DMFF:

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

• deepmodeling / deepks-kit
  a package for developing machine learning-based chemically accurate energy and density functional models
  ☆105Updated 3 months ago
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆145Updated 6 months ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆97Updated last week
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆40Updated 2 months ago
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆142Updated last week
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆115Updated 7 months ago
• Eipgen / Neural-Network-Models-for-Chemistry
  A collection of Nerual Network Models for chemistry
  ☆108Updated this week
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆114Updated 2 years ago
• shirtsgroup / InterMol
  Conversion tool for molecular simulations
  ☆193Updated 7 months ago
• MDIL-SNU / SevenNet
  SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
  ☆144Updated last week
• duartegroup / autodE
  automated reaction profile generation
  ☆175Updated 2 months ago
• alchemistry / alchemlyb
  the simple alchemistry library
  ☆202Updated last month
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆107Updated this week
• hsulab / GDPy
  Generating Deep Potential with Python
  ☆64Updated this week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆164Updated this week
• dralgroup / mlatom
  AI-enhanced computational chemistry
  ☆73Updated last month
• molmod / psiflow
  scalable molecular simulation
  ☆127Updated last week
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆84Updated 3 months ago
• deepmodeling / dpdata
  A Python package for manipulating atomistic data of software in computational science
  ☆203Updated this week
• hernanchavezthielemann / GRO2LAM
  Gromacs to Lammps simulation converter
  ☆72Updated last year
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆86Updated 5 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆244Updated 3 weeks ago
• ACEsuit / mace-mp
  MACE-MP models
  ☆64Updated this week
• paduagroup / fftool
  Tool to build force field input files for molecular simulation
  ☆152Updated 3 months ago
• Colvars / colvars
  Collective variables library for molecular simulation and analysis programs
  ☆215Updated 3 weeks ago
• aiqm / aimnet
  Atoms In Molecules Neural Network Potential
  ☆102Updated 5 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆68Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆67Updated last year
• MaginnGroup / PyLAT
  ☆105Updated 2 years ago
• deepmodeling / dflow
  Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…
  ☆66Updated this week