Prophet

Prophet is a family of large-scale pretrained foundation models for atomistic simulation by Kairos Materials, built on Multi-Cutoff Spectral Decomposition (MCSD): atomic interactions are modeled across nested cutoff scales and recombined linearly, preserving exact E(3) equivariance and analytic forces and stresses.

This repository hosts the model weights. Inference code and usage: github.com/kairosmaterial/prophet. Technical report: Prophet.

Checkpoints

File	Model	Task
prophet-oame-mbd.pt	Prophet-V1-MBD	Energy / forces / stress; the Matbench Discovery submission checkpoint
prophet-v1-mag.pt	Prophet-V1-Mag	Magnetically conditioned E(R, M), forces and stress
prophet-v1-mag-head.pt	Prophet-V1-Mag	Magnetic-moment prediction bundle (backbone, moment head, per-element seed table)

Format: one-line JSON config header followed by the PyTorch state dict; load via prophet.load_model(path) or the ASE calculators in the code repository.

Usage

from ase.build import bulk
from prophet import KairosCalculator

atoms = bulk("Si", "diamond", a=5.43)
atoms.calc = KairosCalculator(model_path="prophet-oame-mbd.pt")
print(atoms.get_potential_energy())

License

Weights are released under CC-BY-4.0 (attribution: Kairos Materials). The inference code is separately licensed under MIT.