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Capabilities

This page is generated from the code. Available: in this release. Benchmarked: used by a benchmark result reproduced here. Planned: on the roadmap, not yet implemented.

Modalities

modality status how
Crystal structure (CIF, up to max_sites atoms, default 20) Benchmarked an equivariant graph encoder; structures are aligned to the family prototype
Scalar properties (any number of numeric columns) Benchmarked one property encoder; every column becomes a target you can set
Published properties: direct band gap (dir_gap), formation enthalpy (heat_all) Benchmarked 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

The structure latent and the property latent of a material are averaged into the joint latent (meidnet/model.py); the paper calls this early fusion. The two latents are first aligned by a contrastive loss whose weight increases over training.contrastive_warmup_epochs (the curriculum of the paper). Other fusion schemes are compared in the Architecture Atlas.

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.