Alternatives and similar repositories for Te-PIGS-spectroscopy-tutorial

Users that are interested in Te-PIGS-spectroscopy-tutorial are comparing it to the libraries listed below

• WMD-group / MLFF
  A collection of files related to machine learning force fields
  ☆21Updated last year
• KazMorita / polyhedron_distortion
  ☆11Updated last year
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• metatensor / metatrain
  Training and evaluating machine learning models for atomistic systems.
  ☆33Updated this week
• WMD-group / kgrid
  Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
  ☆23Updated 2 years ago
• lab-cosmo / atomistic-cookbook
  A collection of simulation recipes for the atomic-scale modeling of materials and molecules
  ☆25Updated this week
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆23Updated this week
• WMD-group / PyTASER
  Python package to simulate differential absorption spectra of crystals from first principles
  ☆30Updated 3 months ago
• molmd / mispr
  A software for automating materials science computations
  ☆31Updated last month
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated 11 months ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆43Updated 7 months ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• nomad-coe / matid
  MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
  ☆13Updated 4 months ago
• jmsolano / denstoolkit
  DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…
  ☆16Updated this week
• ulissigroup / wherewulff
  WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
  ☆32Updated last year
• mir-group / CiderPress
  A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework
  ☆12Updated this week
• lcmd-epfl / cell2mol
  ☆26Updated last month
• materialsproject / foundation
  ☆17Updated 3 months ago
• zincware / IPSuite
  Machine Learned Interatomic Potential Tools
  ☆23Updated this week
• atomisticnet / xas-tools
  Tools related to X-ray absorption spectroscopy (XAS)
  ☆19Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 8 months ago
• Atomic-Samplers / quansino
  `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms
  ☆26Updated this week
• tcnicholas / chic
  Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…
  ☆13Updated 7 months ago
• usnistgov / chipsff
  Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093
  ☆45Updated this week
• stfc / janus-core
  Tools for machine learnt interatomic potentials
  ☆33Updated last week
• ajjackson / mctools
  Quick tools for materials chemistry
  ☆17Updated last year
• berquist / chargemol
  2017-09-26 Linux source.
  ☆14Updated 3 years ago
• deepmaterials / slmat
  SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27
  ☆20Updated last month
• SimonEnsemble / mpn_charges
  predicting charges on MOF atoms via a message passing MOFs
  ☆24Updated 4 years ago
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆20Updated 4 months ago