Search Results for "crystal structure"
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Showing 19 open source projects for "crystal structure"
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ATOMKIT software aims to provide researchers and engineers with a comprehensive tool for convenient handling of crystal structure data and performing various simulations and analyses. Here are the key features of ATOMKIT software: (1) Crystal structure manipulation: Users can perform operations such as rotation, translation, scaling to adjust or edit the crystal structure as needed. (2 ) Modeling capabilities: Users can quickly generate crystal structures using input data such as atomic coordinates and unit cell parameters, and further edit and modify them as required...
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Nimbalyst
Run multiple Codex and Claude Code AI sessions
Crystal is an open-source project focused on building a lightweight and flexible system for managing structured data, workflows, or automation pipelines, typically oriented toward developer productivity and extensible backend tooling. It is designed with modularity in mind, allowing developers to define reusable components and compose them into larger workflows that can adapt to different use cases. The project emphasizes simplicity and clarity, making it easier to understand and extend... -
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FVWM-Crystal
FVWM-Crystal aims to create an easy to use and powerful desktop.
FVWM - Crystal aims to create an easy to use, eye-candy but also powerful desktop environment for Linux or other Unix-like operating systems. Its goals include seeking for better ways of using window manager and providing it with eyecandy interface. It try to exercise FVWM quite a bit. It has some very interesting features unique to Linux/Unix desktops like direct controls for several media players and its ability to bring in full screen virtualy any application. It can flow through the... -
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Object-oriented crystallographic library and program, for the analysis of Crystal structures from scattering experiments: optimized scattering computation, Graphical interface for structures and data, global optimization algorithms.
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Hydrogen Bond Analysis Tool (HBAT)
HBAT 2 is migrated from PERL to Python.
HBAT(Hydrogen Bond Analysis Tool) is a tool to automate the analysis of hydrogen bonds present in a PDB Structure file. HBAT 2 is migrated from PERL to Python. Latest Documentation: https://hbat.abhishek-tiwari.com/ Web Server Version: http://hbat-web.abhishek-tiwari.com Latest Github Release: http://github.com/abhishektiwari/hbat Citation: Tiwari, A., & Panigrahi, S. K. (2007). HBAT: A Complete Package for Analysing Strong and Weak Hydrogen Bonds in Macromolecular Crystal Structures. ... -
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Jmol
An interactive viewer for three-dimensional chemical structures.
Over 1,000,000 page views per month. Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other... -
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...Generate KPOINTS, POTCAR and INCAR for a given POSCAR file; 2. Elastic-constants using stress-strain or energy-strain methods; 3. Equation-of-state fitting; 4. Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function analysis; 12. Molecular-dynamics analysis; 13. Effective mass of carrier; 14. Symmetry finding and operations; 15. 3D band structures; More details can be found in its official website https://vaspkit.com.
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LaueTools
open source python packages for X-ray MicroLaue Diffraction analysis
LaueTools is an open-source project for white beam Laue x-ray microdiffraction data analysis including tools in image processing, peaks searching & indexing, crystal structure solving (orientation & strain) and data & grain mapping visualisation. Python 3 Code and new features are now at: https://gitlab.esrf.fr/micha/lauetools -
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MUSE
A Multi-algorithm Collaborative Structure-prediction Environment
MUSE is short for Multi-algorithm-collaborative Universal Structure-prediction Environment, which was developed for easy use in structure prediction of materials under ambient or extreme conditions, such as high pressure. It was written in Python and organically combined the multi algorithms including the evolutionary algorithm, the simulated annealing algorithm and the basin hopping algorithm to collaboratively search the global energy minimum of materials with the fixed stoichiometry. ... -
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BandViewer
Plot band structure and orbitals from outout of CRYSTAL98/03 program
BandViewer 1.01 Written by Yang Wang, 2003.11 A Java software for plotting band structure and crystal orbitals from the outout file of the CRYSTAL98/03 program (http://www.crystal.unito.it). -
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MoleculeViewer
View 3D molecule structure and plot 2D density map for CRYSTAL program
A Java sotware for viewing 3D molecule structure and plotting 2D density map. The atomic positions (coordinates) are read from files for the CRYSTAL and GAUSSIAN programs. Supported files: 1. *.xyz (molecule cartesian coordinates file) 2. *.gjf (GAUSSIAN's input file) 3. *.out (CRYSTAL98&2k's scf or properties output file) 4. fort.25 (CRYSTAL98&2k's ECHG(Electronic Charge Density) outpit file with fort.25 format). -
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Crygr
Compare and visualize charge densities from various file formats.
...With all those file formats available to it, it can compare and visualize the differences between various sources describing the same chemical structure. -
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Crystal Structure Prediction
MOLPAK (MOLecular PAcKing) is used for predicting crystal structures
MOLPAK (MOLecular PAcKing) is a program for the prediction of crystal structures used in both energetic materials and pharmaceutical design. The MOLPAK package, as currently distributed, includes the MOLPAK code, PMIN code, Utilities programs, an interface program and a users guide document. -
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ADSBET
ADSBET - Auomated Determination of Salt-bridge Energy Terms
Program: ADSBET--Automated Determination of Salt-bridge Energy Terms Author:c)--Arnab Nayek, Parth Sarthi Sen Gupta, Shyamashree Banerjee, Sunit Das, Vishma Pratap Sur, Pratay Seth, Rifat Nawaz Ul Islam and Amal K bandyopadhyay* Department of Biotechnology,The University of Burdwan, India -
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DDMsuite
Derivative Difference Minimization Program
DDM program is designed for crystal structure analysis from powder diffraction data by making use of either Rietveld or Derivative Difference Minimization (DDM) method. In the DDM method the refinement is aimed not at minimizing the absolute difference between the experimental and calculated profiles but at minimizing the oscillations (or curvature) of the difference curve. -
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CALYFriend is a Cross-platform GUI for CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization)
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Pyanpha
A python program to use multiwavelength anomalous surface diffraction
pyanpha is a shell-based program, which applies the multi-wavelength anomalous diffraction technique to Surface Diffraction. It enables one to calculate the phases of the structure factors of crystal truncation rods when anomalous scatterers are present in the thin film. Functionality extends to standalone simulations. It was coined pyanpha which is an acronym for PYthon ANomalous PHAsing and it is written in python. -
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An easy way for single crystal structure analysis. Graphical software for single crystal structure refinement. CRYSTALBUILDER uses SHELXL-97 software for the refinement and makes directly possible the molecular structure visualization.
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Crystal Audio is a fvwm-crystal configuration tuned for use on an audio workstation. The final goal is to made FVWM-Crystal menu structure compatible with freedesktop specification and to provide tools to generate the menu entries and icons. This project have been merged into fvwm-crystal and all new development is made into fvwm-crystal.
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