Alternatives and similar repositories for differentiable-atomistic-potentials

Users that are interested in differentiable-atomistic-potentials are comparing it to the libraries listed below

• lab-cosmo / SA-GPR
  ☆21Updated 6 years ago
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆114Updated 3 years ago
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆42Updated 5 years ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆15Updated last month
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆54Updated 2 months ago
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆67Updated 7 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated 2 months ago
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆30Updated 5 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆53Updated last week
• cagrikymk / JAX-ReaxFF
  JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
  ☆66Updated 11 months ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago
• hauser-group / pyQChem
  A Python module for scripting with Q-Chem
  ☆14Updated 3 years ago
• lab-cosmo / librascal
  A scalable and versatile library to generate representations for atomic-scale learning
  ☆82Updated last year
• ml-electron-project / NNfunctional
  ☆38Updated 6 years ago
• libAtoms / pymatnest
  Nested Sampling code
  ☆33Updated 3 months ago
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆42Updated 4 years ago
• CCQC / Quax
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆68Updated last year
• nmardirossian / PySCF_Tutorial
  ☆30Updated 7 years ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆26Updated 3 years ago
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆65Updated 7 years ago
• hema-ted / pycdft
  ☆30Updated 5 years ago
• BingqingCheng / ML-in-chemistry-101
  The course materials for "Machine Learning in Chemistry 101"
  ☆81Updated 4 years ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆94Updated this week
• askeys / tutorials
  Computational Statistical Mechanics Tutorials
  ☆15Updated 12 years ago
• USCCACS / RXMD
  RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine
  ☆26Updated last week
• rk-lindsey / chimes_calculator
  Tools to interface ChIMES with various external codes.
  ☆22Updated 3 weeks ago
• SINGROUP / SOAPLite
  Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics.
  ☆45Updated 6 years ago
• jkitchin / dft-book-espresso
  New version of dft-book for Quantum Espresso
  ☆45Updated 5 years ago
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 10 months ago