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) | 12.316 | 12.554 | 17.588 | 98.28 | 94.19 | 97.01 | - | - | Download CIF |
| MACE | P-1 (2) | 12.163 | 12.372 | 17.641 | 97.42 | 96.72 | 97.00 | -1764.097 eV | 0.81% | Download CIF |
| MACE-OFF | P-1 (2) | 12.133 | 12.460 | 17.294 | 100.73 | 93.26 | 95.51 | -213354.098 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 12.317 | 12.561 | 17.593 | 98.30 | 94.19 | 96.98 | -1755.499 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 12.117 | 12.315 | 17.802 | 96.80 | 97.56 | 96.00 | -1763.892 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 12.242 | 12.357 | 17.428 | 100.14 | 94.64 | 96.23 | -213353.850 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P-1 (2) | 12.299 | 12.488 | 17.743 | 98.92 | 95.01 | 96.57 | -1755.355 eV | 0.43% | 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.