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) | 9.335 | 9.873 | 10.134 | 98.68 | 106.90 | 95.93 | - | - | Download CIF |
| MACE | P-1 (2) | 9.032 | 9.628 | 10.083 | 98.47 | 107.53 | 94.83 | -558.185 eV | 1.22% | Download CIF |
| MACE-OFF | P-1 (2) | 9.066 | 9.621 | 9.679 | 98.23 | 104.97 | 98.91 | -57188.259 kJ/mol | 2.15% | Download CIF |
| UMA | P-1 (2) | 9.320 | 9.851 | 10.096 | 98.67 | 106.72 | 96.20 | -555.465 eV | 0.17% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.941 | 9.616 | 10.180 | 99.24 | 108.29 | 95.74 | -558.169 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.995 | 9.630 | 9.931 | 100.76 | 108.42 | 98.06 | -57188.265 kJ/mol | 1.88% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 9.309 | 9.837 | 10.115 | 98.80 | 107.06 | 95.90 | -555.409 eV | 0.17% | 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.