Alternatives and similar repositories for PySAGES

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

• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆105Updated this week
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆77Updated last week
• selimsami / qforce
  ☆61Updated 4 months ago
• molmod / psiflow
  scalable molecular simulation
  ☆137Updated last month
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆85Updated 2 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆126Updated 2 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆120Updated last month
• zincware / MDSuite
  A post-processing engine for particle simulations
  ☆46Updated 2 months 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…
  ☆29Updated 5 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆68Updated this week
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆63Updated 8 months ago
• faccts / opi
  ORCA Python Interface
  ☆96Updated last week
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆94Updated last week
• BingqingCheng / ASAP
  ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
  ☆152Updated last year
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆126Updated 2 years ago
• openpathsampling / openpathsampling
  An open source Python framework for transition interface and path sampling calculations.
  ☆114Updated 5 months ago
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆71Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆112Updated this week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆63Updated 3 weeks ago
• ZimmermanGroup / pyGSM
  Thermal and photochemical reaction path optimization and discovery
  ☆70Updated last year
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆79Updated this week
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• theochem / iodata
  Python library for reading, writing, and converting computational chemistry file formats and generating input files.
  ☆137Updated this week
• imagdau / aseMolec
  ☆30Updated last month
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆71Updated 2 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆62Updated last week
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆129Updated this week
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆83Updated 5 years ago
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 6 months ago