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 | P-1 (2) | 7.332 | 8.304 | 8.358 | 61.43 | 67.60 | 70.15 | - | - | Download CIF |
| MACE | P-1 (2) | 7.210 | 8.105 | 8.148 | 60.36 | 68.61 | 67.20 | -271.353 eV | 1.56% | Download CIF |
| MACE-OFF | P-1 (2) | 7.246 | 7.858 | 7.895 | 62.74 | 86.76 | 66.64 | -30144.946 kJ/mol | 4.24% | Download CIF |
| UMA Best | P-1 (2) | 7.345 | 8.318 | 8.347 | 61.32 | 67.78 | 70.12 | -269.705 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.834 | 8.063 | 8.404 | 63.63 | 70.91 | 65.43 | -271.373 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.645 | 8.000 | 8.278 | 64.49 | 68.77 | 71.50 | -30144.893 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.740 | 8.285 | 8.540 | 101.48 | 109.57 | 113.56 | -269.690 eV | 13.36% | 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.