Composition / Formula / Structure Check
Crystal Structure Prediction
Run crystal structure prediction workflows from formulas, element sets, or uploaded structures.
MaterialsAtlas Apps Hub
AI materials discovery apps
Browse MaterialsAtlas apps for AI-assisted materials discovery, composition screening, property prediction, inverse design, candidate ranking, and open materials workflows.
These tools help researchers move from formula ideas and candidate lists to screened, ranked, and documented materials hypotheses.
Materials Discovery Apps
These tools help researchers move from formula ideas and candidate lists to screened, ranked, and documented materials hypotheses.
What this hub covers
The Materials Discovery Apps hub is a crawlable starting point for AI-assisted materials research. It links composition tools, property predictors, inverse-design workflows, and screening apps that help researchers move from broad chemical spaces to smaller, testable candidate lists.
Common workflows
- Generate or normalize candidate formulas before heavier calculations.
- Rank materials by predicted properties, stability, synthesizability, or safety constraints.
- Connect discovery workflows to open datasets, benchmarks, and structure screening tools.
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.
Materials Property Prediction
2D Materials
Predict whether candidate compounds are likely two-dimensional materials.
Materials Property Prediction
Materials Comparison Dashboard
Compare candidate formulas side by side across selected MToolbox predictors and Materials Project summary data.
Composition / Formula / Structure Check
StructMatcher
Compare CIF structures, remove duplicates, cross-reference known libraries, filter novel candidates, and visualize structure clusters.
Materials Property Prediction
Symbolic Regression / Descriptor Discovery
Upload measured property data, use Magpie or your own descriptor columns, and discover interpretable equations.
Materials Property Prediction
Noncentrosymmetry Check
Predict noncentrosymmetric materials from composition or structure input.
Materials Property Prediction
Band Gap
Predict band gap values from composition or structure input.
Materials Property Prediction
Elastic Moduli
Predict elastic moduli for candidate materials.
Materials Property Prediction
Elastic Constants via MLIP
Estimate elastic tensors and VRH moduli from uploaded structures using fast finite-strain MLIP stress calculations.
Materials Property Prediction
Hardness
Predict hardness-related material properties.
Materials Property Prediction
Thermal Conductivity
Predict thermal conductivity for candidate materials.
Materials Property Prediction
Thermal Expansion Coefficient
Predict room-temperature linear and volumetric thermal expansion coefficients for substrate matching and reliability screening.
Materials Property Prediction
Dielectric Constant
Predict scalar dielectric constants for capacitor, insulator, and functional dielectric screening.
Materials Property Prediction
Piezoelectric Coefficient
Predict composition-level piezoelectric response coefficients for sensors, actuators, and energy harvesting.
Materials Property Prediction
Optical Properties Predictor
Predict refractive index, optical band gap, approximate color, absorption edge, and Shockley-Queisser photovoltaic limit.
Materials Property Prediction
Thermoelectric zT Estimator
Estimate Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and zT at 300/600/900 K.
Materials Property Prediction
Magnetic Property Predictor
Predict magnetic ordering, Curie temperature, or Néel temperature from composition.
Materials Property Prediction
Ionic Conductivity
Predict ionic conductivity for candidate materials.
Materials Property Prediction
Superconductivity
Predict superconductivity-related properties for candidate formulas.
Inverse Design
Multi-Property Batch Screener
Paste formulas or upload a CSV, select property groups, and rank candidates with Pareto-optimal materials highlighted.
Inverse Design
Composition Space Explorer
Enumerate a chemical system on a composition grid and visualize ranked candidates by selected target property.
Inverse Design
Active Learning Experiment Recommender
Upload measured formula data or numeric feature columns, fit a surrogate, and recommend next candidates.
Inverse Design
Property Trade-off Dashboard
Build an interactive-style trade-off report for formulas across selected property axes and filters.
Inverse Design
Target Property Matcher
Find candidate formulas closest to a requested target property profile and show which constraints fail.
Hypothetical New Materials Screening
Hypothetical Composition Database
Search and screen hypothetical composition database entries.
Hypothetical New Materials Screening
Hypothetical Cubic Materials
Search hypothetical cubic material candidates.
Hypothetical New Materials Screening
Hypothetical Superconductor Materials
Search superconductor CIF candidates from ICSD, Materials Project, and hypothetical libraries.
Hypothetical New Materials Screening
Hypothetical Quantum Materials
Search quantum material CIF candidates from ICSD, Materials Project, and hypothetical libraries.
Hypothetical New Materials Screening
Hypothetical 2D Materials Database
Search generated two-dimensional material candidates.
Hypothetical New Materials Screening
Hypothetical Lithium Materials Database
Search generated lithium material candidates.
Battery Materials Tools
Battery Materials Screening Pipeline
Run a combined battery-material screen for electrolytes, cathodes, or anodes.
Battery Materials Tools
Electrode Voltage Predictor
Predict average conversion-electrode voltage, capacity, and energy density from Materials Project thermodynamics.
Battery Materials Tools
Electrochemical Stability Window
Estimate solid-electrolyte reduction and oxidation limits using grand-potential phase diagrams.
Composition / Formula / Structure Check
Periodic Table
Explore elemental properties, trends, filters, and selected element sets for materials discovery.