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Capabilities: what works today

Generated from the code, so it cannot promise more than the code does. Supported = in this release; Community-tested = a benchmark result reproduced here names it; Planned = designed for, not implemented (roadmap).

Modalities

modality status how
Crystal structure (CIF, up to max_sites atoms, default 20) Community-tested an equivariant graph encoder; structures are aligned to the family prototype
Scalar properties (any number of numeric columns) Community-tested one property encoder; every column becomes a target you can set
Published properties: direct band gap (dir_gap), formation enthalpy (heat_all) Community-tested the shipped Perov-5 checkpoint
Vector modalities: binned XRD, DOS Planned an encoder per vector modality into the shared latent space
Spectra (Raman, UV-Vis) Planned as vector modalities
Text (descriptions, synthesis) Planned a text encoder into the shared latent space
Images (microscopy) Planned an image encoder into the shared latent space

Fusion

One scheme: early fusion - the structure latent and the property latent of a material are averaged into the joint latent (meidnet/model.py), after a contrastive alignment whose weight ramps up over training.contrastive_warmup_epochs (the curriculum of the paper). There is no late-fusion option; a selector would be a fiction.

Input formats

format note
CSV any delimiter pandas reads
Excel (.xlsx, .xls) first sheet
JSON table records
Parquet needs the optional pyarrow
CIF text in a column one structure per row
CIF files (.cif, or a .zip of them) named .cif

Material families

family variants site groups
double_perovskite_a2bbx6 - Rock-salt ordered double perovskite A2BB'X6 (Fm-3m) halide, oxide A, B1, B2, X
perovskite_abx3 - Cubic ABX3 perovskite (Pm-3m) oxide, halide, chalcogenide, nitride A, B, X

Any other prototype family can be described in a family file.

Rules (hard constraints)

  • bond_window - Sensible {from}–{to} bonds
  • charge_neutrality - Charge balance
  • min_distance - No overlapping atoms
  • octahedral_factor - Octahedral factor
  • property_window - Predicted {property} window
  • tolerance_factor - Goldschmidt tolerance factor

Search terms (soft)

  • cubic_cell - Pulls the decoded cell towards a cube of the family's reference volume.
  • entropy_bonus - Rewards uncertainty early in a round so the search explores (fades to zero).
  • group_consistency - Sites of the same group should agree on their element (ramps up during a round).
  • prototype_alignment - Pulls decoded positions onto the prototype's site positions.
  • short_distance_penalty - Large penalty if any two decoded atoms come closer than min.
  • site_repulsion - Short-range exponential repulsion between decoded atoms.
  • site_separation - Keeps decoded atoms from collapsing onto each other (1/distance).
  • soft_charge - Expected total charge of the most likely composition should be zero (ramps up during a round).
  • tolerance_penalty - Soft version of the Goldschmidt tolerance-factor window, using the most likely elements.

After generation

  • meidnet screen: MACE-MP-0 relaxation and the stable / unique / novel (SUN) counts (optional pip install meidnet[stability]). DFT and experiments are yours: the benchmark evidence ladder records them.