Alternatives and similar repositories for nice

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

• libAtoms / workflow
  python workflow toolkit
  ☆43Updated 3 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated 4 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆49Updated last week
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 8 months ago
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated last week
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆55Updated this week
• uf3 / uf3
  UF3: a python library for generating ultra-fast interatomic potentials
  ☆68Updated 3 months ago
• tyst3273 / pynamic-structure-factor
  python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…
  ☆19Updated last month
• 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 3 years ago
• ChengUCB / les
  ☆26Updated last month
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆53Updated 2 years ago
• atomicarchitects / phonax
  ☆21Updated last year
• jla-gardner / augment-atoms
  dataset augmentation for atomistic machine learning
  ☆20Updated 3 months ago
• rohskopf / modecode
  Massively parallel vibrational mode calculator.
  ☆23Updated last year
• masayoshi-ogura / HDNNP
  high dimensional neural network potential
  ☆22Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆35Updated last year
• cmdlab / pyGWBSE
  python workflow for GW-BSE calculation
  ☆30Updated 2 years ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆44Updated last month
• superstar54 / weas-widget
  A widget to visualize and edit atomic structures in Jupyter Notebook
  ☆38Updated 7 months ago
• munrojm / DiSPy
  Utility for applying the distortion symmetry method.
  ☆28Updated last year
• dft-dutoit / XPOT
  Cross-platform Optimizer for ML Interatomic Potentials
  ☆19Updated last month
• NickWoods1 / scf-xn-testsuite
  Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge
  ☆13Updated 6 years ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 6 months ago
• lab-cosmo / SA-GPR
  ☆21Updated 6 years ago
• WMD-group / CarrierCapture.jl
  Julia package to compute trap-assisted electron and hole capture in semiconductors
  ☆56Updated 2 months ago
• GKieslich / crystIT
  Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…
  ☆16Updated last year
• ICAMS / calphy
  A Python library and command line interface for automated free energy calculations
  ☆82Updated 2 weeks ago
• janosh / ffonons
  Phonons from ML force fields
  ☆23Updated 3 months ago
• aiidateam / aiida-wannier90-workflows
  A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
  ☆20Updated last month
• dftbplus / skprogs
  Basic programs for generating Slater-Koster files for the DFTB-method
  ☆26Updated 8 months ago