AI Materials Discovery Apps
Browse the full MaterialsAtlas app catalog, including composition tools, structure viewers, phase diagrams, screening workflows, DFT helpers, and machine-learning predictors.
MaterialsAtlas public pages
AI materials discovery apps and open resources
MaterialsAtlas provides searchable materials science apps, structure analysis tools, screening workflows, datasets, benchmarks, software, tutorials, synthesis resources, and community directories.
Materials Discovery Apps
Focused hub for AI-assisted materials discovery, inverse design, property prediction, candidate ranking, and composition screening workflows.
Crystal Structure Tools
CIF visualization, structure comparison, space group analysis, supercells, POSCAR conversion, and structural preparation tools.
DFT Workflow Tools
Input generation, convergence testing, pseudopotential checks, output parsing, DOS, bands, defects, surfaces, phonons, and HPC setup.
Materials Screening Tools
Screen formulas and CIF structures for charge neutrality, electronegativity balance, Pauling rules, synthesizability, phonon stability, and novelty.
StructMatcher
Compare CIF crystal structures, deduplicate generated candidates, cross-check against references, and identify novel structures.
StructureVis
Visualize CIF structures with unit-cell and supercell views, VESTA-style structure summaries, POSCAR export, and symmetrized CIF export.
Phonon Stability Screening
Screen crystal structures for phonon stability using machine-learning potential workflows and configurable imaginary-frequency thresholds.
MaterialsAtlas Documentation
Read public guides for app workflows, Open Resources, Reading Room collections, and materials screening tools.
MaterialsAtlas Competitions
Browse public materials science competitions, hackathons, and benchmark challenges with crawlable event metadata.
Open Resources
Public resource hubs link to approved community entries with contributor acknowledgement, citation metadata, and crawlable detail pages.
Resource hub
Materials science datasets
Community-curated datasets, databases, and benchmark-ready data resources for computational and experimental materials research.
Resource hub
Materials benchmarks
Benchmark tasks, leaderboards, and evaluation datasets for materials AI and computational materials discovery.
Resource hub
Software and tools
Simulation engines, analysis libraries, workflow tools, and practical software links for materials scientists.
Resource hub
Community directory
Labs, groups, conferences, workshops, forums, databases, and other high-value community resources.