Composition / Formula / Structure Check
Crystal Structure Prediction
Run crystal structure prediction workflows from formulas, element sets, or uploaded structures.
MaterialsAtlas Apps Hub
Crystal structure tools for CIF analysis and visualization
Use MaterialsAtlas crystal structure tools for CIF viewing, structure comparison, space group analysis, supercells, POSCAR conversion, and structural screening.
This hub collects browser-based structure utilities for inspecting, transforming, matching, and preparing crystal structures.
Crystal Structure Tools
This hub collects browser-based structure utilities for inspecting, transforming, matching, and preparing crystal structures.
What this hub covers
The Crystal Structure Tools hub focuses on CIF-centered workflows: visualization, supercell construction, POSCAR conversion, symmetry checks, structural comparison, and batch structure screening. It is meant for researchers who need to inspect structures before simulation, publication, database curation, or novelty checks.
Common workflows
- Open CIF files and inspect unit cells, supercells, space groups, and local coordination.
- Compare structures, remove duplicates, or identify candidates already present in reference databases.
- Prepare structures for DFT, phonon screening, relaxation, and materials passport reports.
Related MaterialsAtlas pages
Featured tools in this workflow
Composition / Formula / Structure Check
Charge Neutrality
Filter out formulas that pass charge neutrality screening.
Composition / Formula / Structure Check
Electronegativity Balance
Check whether neutral oxidation-state assignments also satisfy a Pauling electronegativity screen.
Composition / Formula / Structure Check
Formation Energy
Predict formation energy and energy-above-hull style screening values.
Composition / Formula / Structure Check
Energy Above Hull Calculator
Calculate energy above the Materials Project convex hull from formula energy, CIF energy, or an approximate MACE-predicted energy diagnostic.
Composition / Formula / Structure Check
Pauling Rules
Run Pauling-style formula checks and tolerant CIF structure-risk screening.
Composition / Formula / Structure Check
Oxidation State Prediction
Predict element oxidation states for formulas or CIF structures using BERTOS, pymatgen, oxi.matr.io PNAS, or TOSS.
Composition / Formula / Structure Check
Synthesizability Prediction
Rank formula or CIF candidates by composition-based or structure-aware synthesizability scoring.
Composition / Formula / Structure Check
Phonon Stability Screening
Filter CIF structures by ML-potential phonon dynamic-stability screening.
Composition / Formula / Structure Check
Lattice Constant Prediction
Predict lattice constants from formula or structure inputs.
Composition / Formula / Structure Check
Space Group Crystal System
Predict space group, crystal system, and related cell parameters.
Composition / Formula / Structure Check
StructMatcher
Compare CIF structures, remove duplicates, cross-reference known libraries, filter novel candidates, and visualize structure clusters.
Experimentalist Tools
Substrate / Epitaxy Matcher
Find thin-film substrate candidates with low lattice mismatch, orientation hints, strain state, and simple domain-matching suggestions.
Experimentalist Tools
Crystal Field / Ligand Field Calculator
Compute d-orbital splitting, occupancy, spin-only magnetic moment, CFSE, and a first-pass color estimate.
Experimentalist Tools
Microstructure / Grain Size Analyzer
Analyze SEM/TEM micrographs for grain-size distribution, porosity fraction, and aspect-ratio metrics.
Experimentalist Tools
Intercalation Host Strain Checker
Compare empty and intercalated host structures to estimate volume change, axis strain, and electrode degradation risk.
Experimentalist Tools
Structure Anonymizer / Composition Masker
Mask element identities in CIF/POSCAR files while preserving lattice, fractional coordinates, site ordering, and topology.
Experimentalist Tools
Grain Boundary / Interface Builder
Generate CSL bicrystal grain boundaries and basic two-surface interface stacks from CIF/POSCAR structures.
Experimentalist Tools
Materials Literature Search
Search recent materials papers and extract evidence-backed property values into structured citation tables.
Experimentalist Tools
XRD Analysis Studio
Simulate powder XRD patterns from structures and compare two structures with peak-shift summaries.
Experimentalist Tools
XAS / XANES Plotter
Normalize, overlay, compare, and annotate XAS/XANES spectra; generate FEFF/FDMNES inputs from candidate structures.
Experimentalist Tools
Raman / IR Vibrational Mode Studio
Parse gamma-point phonon modes, classify Raman/IR activity when available, and simulate broadened spectra.
Utilities & Tools
StructureVis
View material structures from CIF or database records.
DFT Calculation Tools
DFT Calculation Assistant
Prepare, validate, and package DFT input files from uploaded crystal or molecular structures.
DFT Calculation Tools
DFT Calculation Flow Generator
Generate multi-step DFT workflow directories such as relax-static-bands-DOS from one uploaded structure.
DFT Calculation Tools
MLIP Molecular Dynamics Launcher
Run short MACE/CHGNet molecular dynamics from uploaded structures and analyze RDF, MSD, temperature, energy drift, and stability.
DFT Calculation Tools
Structure Relaxation
Batch-relax uploaded CIF structures with MatterSim or NequIP and export relaxed CIFs plus summary tables.
DFT Calculation Tools
DFT Pseudopotential / Setup Checker
Check element coverage, code-specific pseudopotential requirements, and common setup risks before submitting DFT.
DFT Calculation Tools
DFT Convergence Test Generator
Generate cutoff, k-point, and vacuum convergence-test input series from one uploaded structure.
DFT Calculation Tools
Surface / Slab Assistant
Build surface-slab setup checklists and starter DFT packages from uploaded structures.
DFT Calculation Tools
Adsorption Energy Assistant
Prepare adsorption-energy calculations and compute E_ads from slab, adsorbed slab, and reference energies.
DFT Calculation Tools
VASP / QE Input Converter
Convert uploaded structures into starter input packages for another DFT code.
DFT Calculation Tools
K-path Generator
Generate high-symmetry band-structure k paths for VASP and Quantum ESPRESSO.
DFT Calculation Tools
Effective Mass Fitter
Fit electron and hole effective masses from band-edge curvature in DFT band-structure data.
DFT Calculation Tools
Structure Relaxation Comparator
Compare initial and relaxed structures and report geometry changes.
DFT Calculation Tools
NEB / Diffusion Pathway Assistant
Generate interpolated NEB image structures between two endpoint structures.
DFT Calculation Tools
Defect Workflow Manager
Generate vacancy/substitution defect structure folders and a reproducible defect workflow index.
DFT Calculation Tools
Partial Substitution / Solid-Solution Builder
Generate ordered representative structures for partial substitutions, alloys, and solid solutions.
DFT Calculation Tools
Polymorph & Phase Transformer
Generate prototype polymorphs, Bain paths, and strained structures as relaxation-ready CIF/POSCAR starting points.
DFT Calculation Tools
Amorphous Structure / Melt-Quench Setup Generator
Generate random-packed amorphous starting cells plus melt-quench MD schedules and ASE/MACE, VASP, or LAMMPS setup files.
DFT Calculation Tools
Phonon Input Assistant
Generate starter phonopy, VASP finite-displacement, and QE ph.x input files.
DFT Calculation Tools
Phonon Post-processing
Parse phonopy/QE phonon outputs, flag imaginary modes, plot phonon band/DOS/thermal curves, and export mode data.
DFT Calculation Tools
Elastic Tensor Assistant
Generate finite-strain structures and static-calculation inputs for elastic tensor fitting.
DFT Calculation Tools
Adsorption Site Generator
Generate simple top and bridge adsorption-site candidates from a slab structure.
DFT Calculation Tools
Work Function / Surface Dipole Analyzer
Estimate work function and surface dipole metrics from vacuum/Fermi levels or potential profiles.
Composition / Formula / Structure Check
Periodic Table
Explore elemental properties, trends, filters, and selected element sets for materials discovery.
Utilities & Tools
Feature Generation
Generate composition or structure features for machine learning workflows.
Utilities & Tools
Doping Recommender
Recommend n-type and p-type dopants from a formula or CIF, with optional doped CIF generation.
Utilities & Tools
ML Structure
Train or run machine-learning predictions from structure features.
Utilities & Tools
Find Similar Structure
Find materials with similar crystal structures.
Utilities & Tools
CIF to POSCAR
Convert between CIF and POSCAR-style structure files.
Utilities & Tools
Supercell Generator
Generate supercells from uploaded structure files.
Utilities & Tools
Disordered Supercell Generator
Enumerate ordered supercell configurations for partially occupied or substitutionally disordered crystals.