Tilde is an intelligent data organizer and Python framework for computational ab initio materials science. Tilde creates systemized data repositories from the simulation logs of VASP, CRYSTAL and Quantum ESPRESSO packages. Other data formats can be added relatively easily. The folders with the log files can be scanned and the …
read moreThe CRYSTAL is an ab initio solid state modeling suite employing the Gaussian basis sets in the LCAO framework. The pycrystal Python utilities are good for: quick logs parsing, getting the maximum information, and presenting it in a systematic machine-readable way preparing and handling the Gaussian LCAO basis sets, based …
read moreThe density-functional toolkit, DFTK for short, is a library of Julia routines for playing with plane-wave density-functional theory (DFT) algorithms. In its basic formulation it solves periodic Kohn-Sham equations. The unique feature of the code is its emphasis on simplicity and flexibility with the goal of facilitating methodological development and …
read moreDREAM.3D is an open source, cross-platform and modular software package that allows users to reconstruct, instantiate, quantify, mesh, handle and visualize multidimensional, multimodal data. DREAM.3D is built on top of the SIMPL and SIMPLView software projects and contains a filter suite designed for the materials scientist to utilize to reconstruct …
read moreThe goal of maml is not to duplicate functionality already available in other packages. maml relies on well-established packages such as scikit-learn and tensorflow for implementations of ML algorithms, as well as other materials science packages such as pymatgen and matminer for crystal/molecule manipulation and feature generation.
read morepycalphad is a free and open-source Python library for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria using the CALPHAD method. It provides routines for reading thermodynamic database (TDB files) and solving the multi-component, multi-phase Gibbs energy minimization problem. The purpose of this project is to provide any …
read morepycroscopy is a python package for image processing and scientific analysis of imaging modalities such as multi-frequency scanning probe microscopy, scanning tunneling spectroscopy, x-ray diffraction microscopy, and transmission electron microscopy. pycroscopy uses a data-centric model wherein the raw data collected from the microscope, results from analysis and processing routines are …
read moreSTK provides tools for constructing a variety of molecular structures, including organic and metal-organic cages, covalent organic frameworks, polymers and metal complexes, to name a few. While additional molecular structures are always being added, STK provides tools which allow users to easily specify new kinds of molecular structures, no matter …
read moreDScribe is a Python package for transforming atomic structures into fixed-size numerical fingerprints. These fingerprints are often called "descriptors" and they can be used in various tasks, including machine learning, visualization, similarity analysis, etc.
read moreMatminer can turn materials objects - for example, a composition such as “Fe3O4” - into arrays of numbers representing things like average electronegativity or difference in ionic radii of the substituent elements. Matminer also contains sophisticated crystal structure and site featurizers as well as featurizers for complex materials data such …
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