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 | C2/c (15) | 31.924 | 6.835 | 15.485 | 90.00 | 96.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.210 | 6.892 | 15.557 | 90.00 | 97.76 | 90.00 | -2304.507 eV | 0.67% | Download CIF |
| MACE-OFF | C2/c (15) | 31.422 | 6.740 | 15.176 | 90.00 | 95.67 | 90.00 | -241351.639 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 31.929 | 6.836 | 15.487 | 90.00 | 96.83 | 90.00 | -2295.296 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 30.328 | 7.054 | 15.753 | 90.00 | 100.36 | 90.00 | -2305.088 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.026 | 6.821 | 15.153 | 90.00 | 93.71 | 90.00 | -241351.631 kJ/mol | 1.15% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.290 | 6.926 | 15.477 | 90.00 | 94.29 | 90.00 | -2295.136 eV | 0.80% | 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.