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) | 6.970 | 10.202 | 14.982 | 72.27 | 77.35 | 82.21 | - | - | Download CIF |
| MACE | P-1 (2) | 6.970 | 10.365 | 13.945 | 72.15 | 85.57 | 85.38 | -669.778 eV | 2.49% | Download CIF |
| MACE-OFF | P-1 (2) | 6.774 | 10.217 | 14.625 | 72.30 | 77.23 | 82.34 | -73764.523 kJ/mol | 0.92% | Download CIF |
| UMA Best | P-1 (2) | 6.975 | 10.209 | 14.992 | 72.28 | 77.35 | 82.22 | -666.313 eV | 0.04% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.035 | 10.395 | 13.831 | 72.61 | 86.87 | 85.69 | -669.787 eV | 2.99% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.985 | 10.129 | 14.261 | 71.16 | 77.35 | 80.02 | -73764.499 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.235 | 10.141 | 14.663 | 71.07 | 76.55 | 79.74 | -666.289 eV | 1.50% | 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.