Alternatives and similar repositories for PyChemia

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

• WMD-group / MacroDensity
  Python package to analyse electron density & electrostatic potential grids
  ☆88Updated last year
• WMD-group / hybrid-perovskites
  DFT optimised crystal structures of inorganic and hybrid halide perovskites
  ☆107Updated 6 years ago
• henniggroup / MPInterfaces
  Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…
  ☆76Updated last year
• materialsproject / pymatgen-db
  Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…
  ☆51Updated 3 weeks ago
• hackingmaterials / robocrystallographer
  Automatic generation of crystal structure descriptions.
  ☆125Updated this week
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆65Updated 7 years ago
• wolverton-research-group / qmpy
  A suite of computational materials science tools.
  ☆141Updated last year
• SUNCAT-Center / CatLearn
  A machine learning environment for atomic-scale modeling in surface science and catalysis.
  ☆116Updated last year
• materialsvirtuallab / mlearn
  Benchmark Suite for Machine Learning Interatomic Potentials for Materials
  ☆107Updated 3 years ago
• materialsproject / mpmorph
  MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…
  ☆73Updated last year
• henniggroup / GASP-python
  Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.
  ☆57Updated 2 years ago
• abinit / abipy
  Open-source library for analyzing the results produced by ABINIT
  ☆131Updated last month
• aoterodelaroza / critic2
  Analysis of quantum chemical interactions in molecules and solids.
  ☆113Updated last week
• WMD-group / ASE-Tutorials
  Examples of using the Atomic Simulation Environment
  ☆37Updated 9 years ago
• pyscal / pyscal
  Python library written in C++ for calculation of local atomic structural environment
  ☆69Updated last year
• WMD-group / SMACT
  Python package to aid materials design and informatics
  ☆127Updated 2 weeks ago
• prisms-center / CASMcode
  First-principles statistical mechanical software for the study of multi-component crystalline solids
  ☆123Updated 2 years ago
• romerogroup / MechElastic
  A Python library to calculate elastic properties of materials.
  ☆59Updated 4 months ago
• ulissigroup / GASpy
  ☆73Updated 4 years ago
• SUNCAT-Center / CatKit
  General purpose tools for high-throughput catalysis
  ☆98Updated 6 months ago
• materialsvirtuallab / nano106
  Course materials for NANO 106 - Crystallography of Materials
  ☆36Updated 3 years ago
• materialsvirtuallab / snap
  Repository for spectral neighbor analysis potential (SNAP) model development.
  ☆37Updated 5 years ago
• fermisurfaces / IFermi
  Fermi surface generation, analysis and visualisation.
  ☆98Updated 3 weeks ago
• materialsproject / workshop
  The Materials Project Workshop Curriculum
  ☆116Updated 2 years ago
• Andrew-S-Rosen / periodic_trends
  Python script to plot periodic trends as a heat map over the periodic table of elements
  ☆111Updated 3 weeks ago
• skelton-group / Phonopy-Spectroscopy
  A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.
  ☆175Updated 3 weeks ago
• bjmorgan / vasppy
  A Python suite for manipulating VASP input and output
  ☆48Updated 3 weeks ago
• hackingmaterials / amset
  Electronic transport properties from first-principles calculations
  ☆157Updated last week
• MaterSim / PyXtal_FF
  Machine Learning Interatomic Potential Predictions
  ☆94Updated last year
• pekkosk / hotbit
  ASE density-functional tight-binding calculator
  ☆68Updated 10 months ago