Alternatives and similar repositories for x3dase:

Users that are interested in x3dase are comparing it to the libraries listed below

• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆32Updated last year
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆36Updated 2 weeks ago
• zincware / rdkit2ase
  ☆10Updated last week
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 2 weeks ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆34Updated last week
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆19Updated 2 weeks ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated last month
• atomicarchitects / phonax
  ☆21Updated last year
• libAtoms / workflow
  python workflow toolkit
  ☆37Updated last month
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated last month
• symfc / symfc
  Generate symmetrized force constants
  ☆20Updated last week
• BlauGroup / HiPRGen
  ☆25Updated 4 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated last month
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆17Updated 5 months ago
• bio-phys / DiffusionGLS
  Estimate the self-diffusion coefficient of a trajectory with a Generalized Least Squares (GLS) optimization procedure.
  ☆14Updated 2 years ago
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆19Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆35Updated 3 weeks ago
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆23Updated last week
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆20Updated 3 weeks ago
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆37Updated 2 weeks ago
• nanotech-empa / aiida-gaussian
  AiiDA plugin for Gaussian quantum chemistry software
  ☆11Updated 2 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…
  ☆27Updated 3 years ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• lab-cosmo / nice
  ☆12Updated 11 months ago
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated 2 weeks ago
• cersonsky-lab / unsupervised-ml
  This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"
  ☆14Updated 8 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆31Updated 7 months ago
• molmod / yaff
  Yaff is yet another force-field code
  ☆34Updated 2 years ago
• LopezGroup-ICIQ / amuse
  Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions
  ☆18Updated 4 months ago