MaterialsAtlas Apps

All AI materials discovery apps

MaterialsAtlas includes 171 apps for composition checks, crystal structure tools, property prediction, inverse design, DFT utilities, battery materials, alloys, additive manufacturing, and experimental workflows.

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Focused materials science app hubs

Start with a focused hub when you know the workflow: discovery, crystal structures, DFT setup and analysis, or candidate screening.

Materials discovery apps Crystal structure tools DFT workflow tools Materials screening tools

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.

AvailableOpen app

Pauling Rules

Run Pauling-style formula checks and tolerant CIF structure-risk screening.

AvailableOpen app

StructMatcher

Compare CIF structures, remove duplicates, cross-reference known libraries, filter novel candidates, and visualize structure clusters.

AvailableOpen app

Periodic Table

Explore elemental properties, trends, filters, and selected element sets for materials discovery.

AvailableOpen app

Materials Property Prediction

2D Materials

Predict whether candidate compounds are likely two-dimensional materials.

AvailableOpen app

Band Gap

Predict band gap values from composition or structure input.

AvailableOpen app

Dielectric Constant

Predict scalar dielectric constants for capacitor, insulator, and functional dielectric screening.

AvailableOpen app

Inverse Design

Hypothetical New Materials Screening

Battery Materials Tools

Experimentalist Tools

Alloy / HEA Designer

Screen alloy and high-entropy-alloy compositions using Hume-Rothery, entropy, enthalpy, VEC, and size-mismatch rules.

AvailableOpen app

Substrate / Epitaxy Matcher

Find thin-film substrate candidates with low lattice mismatch, orientation hints, strain state, and simple domain-matching suggestions.

AvailableOpen app

UV-Vis Spectrum Analyzer

Extract direct/indirect Tauc band gaps, absorption coefficient, Urbach tail, and color estimate from UV-Vis spectra.

AvailableOpen app

XRD Analysis Studio

Simulate powder XRD patterns from structures and compare two structures with peak-shift summaries.

AvailableOpen app

XAS / XANES Plotter

Normalize, overlay, compare, and annotate XAS/XANES spectra; generate FEFF/FDMNES inputs from candidate structures.

AvailableOpen app

Utilities & Tools

Doping Recommender

Recommend n-type and p-type dopants from a formula or CIF, with optional doped CIF generation.

AvailableOpen app

DFT Calculation Tools

DFT Output Parser

Parse completed DFT output files, extract energies and convergence signals, and plot density-of-states datasets.

AvailableOpen app

DFT Output Analyzer

Upload a whole calculation folder zip or mixed output files and automatically summarize DFT results.

AvailableOpen app

DFT Project Workspace

Create a lightweight, reproducible DFT project index that stores only key metadata and compact summaries.

AvailableOpen app

DFT Error Doctor

Diagnose common VASP, Quantum ESPRESSO, ABINIT, GPAW, and scheduler errors from logs or zipped run folders.

AvailableOpen app

Structure Relaxation

Batch-relax uploaded CIF structures with MatterSim or NequIP and export relaxed CIFs plus summary tables.

AvailableOpen app

Magnetism Assistant

Prepare magnetic DFT starting settings, MAGMOM hints, DFT+U notes, and SOC/noncollinear guidance.

AvailableOpen app

Phonon Post-processing

Parse phonopy/QE phonon outputs, flag imaginary modes, plot phonon band/DOS/thermal curves, and export mode data.

AvailableOpen app

MD / Atomistic Simulation

MD Trajectory Analyzer

Analyze uploaded XDATCAR, LAMMPS dump, ASE trajectory, or XYZ trajectory files for RDF, MSD, diffusion, VACF, VDOS, and coordination evolution.

AvailableOpen app

Alloy & Steel Design

Additive Manufacturing Toolbox