File size: 2,653 Bytes
8a2a3db | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 | #!/usr/bin/env python
"""Validation errors relative to the spread of the validation labels.
Reads efield-train ``history.jsonl`` files and reports, per epoch,
MAE / MAD(labels) for forces, dipoles and polarizability, plus the polar
RMSE / sigma. 1.0 means no better than predicting the dataset mean.
Forces are taken per component over real atoms (Z > 0), in kcal/mol/Å.
Usage:
python scripts/spice_alpha/relative_errors.py VALID_NPZ CKPT_DIR [CKPT_DIR ...] [--all]
"""
import argparse
import json
from pathlib import Path
import numpy as np
EV2KCAL = 23.060548
def mad(a: np.ndarray) -> float:
return float(np.mean(np.abs(a - a.mean(axis=0))))
def label_spread(valid_npz: Path) -> dict:
v = np.load(valid_npz)
real = v["Z"] > 0
polar = v["polar"].reshape(len(v["polar"]), -1)
return {
"F": mad(v["F"][real] * EV2KCAL),
"D": mad(v["D"]),
"P": mad(polar),
"P_sigma": float(np.std(polar - polar.mean(axis=0))),
}
def main() -> None:
ap = argparse.ArgumentParser(description=__doc__.splitlines()[0])
ap.add_argument("valid_npz", type=Path)
ap.add_argument("ckpt_dirs", type=Path, nargs="+", help="dirs containing history.jsonl")
ap.add_argument("--all", action="store_true", help="print every epoch (default: first 2 + last 3)")
args = ap.parse_args()
s = label_spread(args.valid_npz)
print(f"valid label spread: MAD_F={s['F']:.2f} kcal/mol/Å MAD_D={s['D']:.3f} "
f"MAD_P={s['P']:.2f} Bohr³ (σ_P={s['P_sigma']:.2f})\n")
print(f"{'run':32s}{'ep':>4s}{'best':>5s} {'F/MAD':>6s} {'D/MAD':>6s} {'P/MAD':>6s} {'P rmse/σ':>8s}")
for d in args.ckpt_dirs:
hist = d / "history.jsonl"
if not hist.is_file():
print(f"{d.name:32s} (no history.jsonl yet)")
continue
rows = [json.loads(line) for line in hist.read_text().splitlines() if line.strip()]
if not args.all and len(rows) > 5:
rows = rows[:2] + rows[-3:]
for h in rows:
p = h["valid_polar_mae_bohr3"]
# valid_polar_mse is logged as mean(0.5 * diff**2), hence the factor 2 below.
# Corrupt polar labels (|alpha| ~ 1e11) make the polar metrics meaningless.
ok = p < 1e4
prel = f"{p / s['P']:6.3f}" if ok else " bad"
prms = f"{np.sqrt(2 * h['valid_polar_mse_bohr6']) / s['P_sigma']:8.3f}" if ok else " bad"
print(f"{d.name:32s}{h['epoch']:4d}{h['best_epoch']:5d} "
f"{h['valid_forces_mae_kcal'] / s['F']:6.3f} {h['valid_dipole_mae'] / s['D']:6.3f} {prel} {prms}")
if __name__ == "__main__":
main()
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