Alternatives and similar repositories for profess-ad

Users that are interested in profess-ad are comparing it to the libraries listed below

• atomicarchitects / phonax
  ☆21Updated last year
• libAtoms / GAP
  ☆44Updated 2 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆45Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 8 months ago
• hema-ted / pycdft
  ☆30Updated 5 years ago
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 6 months ago
• argonne-lcf / active-learning-md
  Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…
  ☆28Updated 4 years ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆54Updated last week
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆29Updated 5 years ago
• deepmodeling / DeePTB
  DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
  ☆94Updated last week
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆86Updated last week
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆97Updated 3 months ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated 2 years ago
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆91Updated this week
• ICAMS / python-ace
  ☆101Updated last year
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆28Updated 3 months ago
• BIG-MAP / graph2mat
  graph2mat: Graph to matrix conversion
  ☆19Updated 2 months ago
• llnl / csld
  Compressive sensing lattice dynamics
  ☆32Updated 10 months ago
• ilyes319 / mace-tutorials-csc
  ☆11Updated last year
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 3 years ago
• mzjb / xDeepH
  Extended DeepH (xDeepH) method for magnetic materials.
  ☆40Updated 2 years ago
• ml-electron-project / NNfunctional
  ☆39Updated 6 years ago
• SparkyTruck / deepmd-jax
  A lightweight DeepPotentialMD with JAX backend, and more than that! Built for both performance and flexibility in pure Python.
  ☆33Updated last week
• zhubonan / airsspy
  Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)
  ☆19Updated 3 weeks ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆33Updated 4 years ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆73Updated 5 months ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated 3 months ago
• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆33Updated 3 years ago