lab-cosmo / SA-GPR

Related projects: ⓘ

• sirmarcel / cmlkit
  tools for machine learning in condensed matter physics and quantum chemistry
  ☆34Updated 2 years 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…
  ☆25Updated 2 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆50Updated last year
• harharkh / sb_desc
  Calculation of the spherical Bessel descriptors for machine learning potentials.
  ☆9Updated 4 years ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆31Updated 2 months ago
• MDIL-SNU / AMP2
  ☆20Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆29Updated 2 weeks ago
• xtalopt / randSpg
  Random symmetric initialization of crystals
  ☆18Updated 6 years ago
• lab-cosmo / nice
  ☆12Updated 5 months ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated last week
• mogroupumd / Topological_Analysis
  Topological analysis for Li local space, site, pathway in crystal structures
  ☆13Updated 4 years ago
• amirhajibabaei / AutoForce
  Sparse Gaussian Process Potentials
  ☆27Updated 2 months ago
• flokno / tools.tdep
  ☆14Updated 3 weeks ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆13Updated last month
• itamblyn / scripts
  ☆17Updated 5 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆32Updated 9 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities
  ☆30Updated this week
• BingqingCheng / MLP-highP-H
  ☆17Updated 3 years ago
• lrcfmd / ChemDASH
  Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments
  ☆22Updated last year
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆19Updated last month
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆21Updated 2 years ago
• libAtoms / workflow
  python workflow toolkit
  ☆31Updated 2 weeks ago
• materialsproject / pyrho
  ☆36Updated this week
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆22Updated last year
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆19Updated last year
• NickWoods1 / scf-xn-testsuite
  Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge
  ☆12Updated 5 years ago
• atomicarchitects / phonax
  ☆13Updated 6 months ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆33Updated 3 months ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆27Updated 2 years ago
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆27Updated 10 months ago