Composition / Formula / Structure Check
Charge Neutrality
Filter out formulas that pass charge neutrality screening.
MaterialsAtlas Apps Hub
Materials screening tools for filtering candidate compounds and CIF structures
Find MaterialsAtlas screening tools for charge neutrality, electronegativity balance, Pauling rules, synthesizability, phonon stability, structure matching, battery screening, and multi-property candidate triage.
Screening tools help turn large formula or CIF batches into smaller sets of candidates worth deeper calculation, synthesis planning, or literature review.
Materials Screening Tools
Screening tools help turn large formula or CIF batches into smaller sets of candidates worth deeper calculation, synthesis planning, or literature review.
What this hub covers
The Materials Screening Tools hub highlights filters for charge neutrality, oxidation states, electronegativity balance, Pauling rules, synthesizability, phonon stability, structure matching, and multi-property triage. These tools are useful when a candidate set is too large for manual review or expensive calculations.
Common workflows
- Filter formula lists and CIF batches before DFT, relaxation, phonon, or synthesis checks.
- Download passing structures from charge, electronegativity, synthesizability, or stability screens.
- Combine structure matching with novelty filtering against reference databases.
Related MaterialsAtlas pages
Featured tools in this workflow
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
Pauling Rules
Run Pauling-style formula checks and tolerant CIF structure-risk screening.
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
StructMatcher
Compare CIF structures, remove duplicates, cross-reference known libraries, filter novel candidates, and visualize structure clusters.
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
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.
Experimentalist Tools
Alloy / HEA Designer
Screen alloy and high-entropy-alloy compositions using Hume-Rothery, entropy, enthalpy, VEC, and size-mismatch rules.
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
Toxicity / Cost / Abundance Scorer
Score formulas for toxicity, raw-material cost, elemental abundance, supply-chain risk, RoHS/REACH flags, and commercialization practicality.
Experimentalist Tools
Corrosion / Chemical Compatibility Checker
Screen whether a material is likely to be chemically compatible with acid, base, salt solution, water, humid air, oxygen, or reducing environments.
Experimentalist Tools
Hybrid Perovskite Screener
Screen ABX3 hybrid halide perovskites using tolerance factor, octahedral factor, rough band gap, and degradation warnings.
Experimentalist Tools
Electrochemical Series / Galvanic Corrosion Checker
Estimate galvanic corrosion risk for two metals/alloys in contact under common electrolyte conditions.
Experimentalist Tools
Pourbaix Diagram Generator
Generate electrochemical stability diagrams over potential and pH for corrosion, catalysis, and aqueous battery screening.
Experimentalist Tools
Reaction Pathway Finder
Balance synthesis reactions, generate precursor routes, and estimate screening-level thermodynamic feasibility.
Experimentalist Tools
Raman / IR Vibrational Mode Studio
Parse gamma-point phonon modes, classify Raman/IR activity when available, and simulate broadened spectra.
Composition / Formula / Structure Check
Periodic Table
Explore elemental properties, trends, filters, and selected element sets for materials discovery.