HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P1 (1) | 5.038 | 5.612 | 13.374 | 97.15 | 91.67 | 95.77 | - | - | Download CIF |
| MACE | P1 (1) | 4.969 | 5.551 | 13.369 | 99.05 | 90.41 | 99.75 | -257.329 eV | 1.08% | Download CIF |
| MACE-OFF | P1 (1) | 4.997 | 5.471 | 13.243 | 96.94 | 92.50 | 96.53 | -29553.816 kJ/mol | 0.89% | Download CIF |
| UMA Best | P1 (1) | 5.041 | 5.618 | 13.393 | 97.16 | 91.70 | 95.74 | -256.086 eV | 0.06% | Download CIF |
| GAFF+MACE | P1 (1) | 4.927 | 5.636 | 13.363 | 99.16 | 90.71 | 101.17 | -257.337 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.999 | 5.460 | 13.290 | 96.36 | 93.42 | 97.25 | -29553.815 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P1 (1) | 5.018 | 5.612 | 13.513 | 96.62 | 93.12 | 97.33 | -256.076 eV | 0.57% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.