Alternatives and similar repositories for pele

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

• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• SSAGESproject / SSAGES
  Software Suite for Advanced General Ensemble Simulations
  ☆88Updated 2 years ago
• google / differentiable-atomistic-potentials
  Automatically differentiable atomistic potentials for molecular simulations
  ☆56Updated 7 years ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆82Updated 3 weeks ago
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆114Updated 3 years ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆98Updated 5 months ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆93Updated 2 weeks ago
• markovmodel / variational
  Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …
  ☆10Updated 8 years ago
• libAtoms / pymatnest
  Nested Sampling code
  ☆33Updated last month
• ur-whitelab / hoomd-tf
  A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
  ☆32Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last month
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆69Updated 11 months ago
• jaapkroe / polypy
  polygon (ring network) discovery from XYZ files
  ☆10Updated 9 years ago
• metatensor / metatensor
  Self-describing sparse tensor data format for atomistic machine learning and beyond
  ☆79Updated last week
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆49Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 6 months ago
• markovmodel / deeptime
  Deep learning meets molecular dynamics.
  ☆181Updated 6 years ago
• jsspencer / pyblock
  python module for performing blocking analysis on data containing serial correlations
  ☆43Updated last year
• TRI-AMDD / CAMD
  Agent-based sequential learning software for materials discovery
  ☆63Updated last year
• libmbd / libmbd
  Many-body dispersion library
  ☆55Updated 10 months ago
• i-pi / i-pi-archive
  A Universal Force Engine
  ☆36Updated 6 years ago
• lab-cosmo / SA-GPR
  ☆21Updated 6 years ago
• aspuru-guzik-group / phoenics
  Phoenics: Bayesian optimization for efficient experiment planning
  ☆93Updated 6 years ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆124Updated 2 years ago
• dmorse / simpatico
  Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
  ☆34Updated 3 years ago
• crcollins / molml
  A library to interface molecules and machine learning.
  ☆62Updated 6 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated this week
• m3g / Packmol.jl
  The future of Packmol
  ☆36Updated 2 months ago
• usnistgov / pyPRISM
  A framework for conducting polymer reference interaction site model (PRISM) calculations
  ☆42Updated 4 years ago