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) | 5.092 | 7.335 | 13.942 | 97.66 | 100.07 | 90.86 | - | - | Download CIF |
| MACE | P-1 (2) | 5.221 | 7.050 | 13.480 | 96.38 | 99.23 | 90.66 | -364.983 eV | 1.83% | Download CIF |
| MACE-OFF | P-1 (2) | 5.047 | 7.249 | 13.774 | 97.43 | 100.22 | 90.34 | -46652.807 kJ/mol | 0.63% | Download CIF |
| UMA Best | P-1 (2) | 5.110 | 7.356 | 13.991 | 97.57 | 99.97 | 90.87 | -362.480 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.358 | 6.943 | 13.154 | 85.39 | 82.63 | 89.93 | -365.015 eV | 5.54% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.106 | 7.027 | 13.667 | 95.72 | 100.33 | 90.26 | -46652.813 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.119 | 7.179 | 14.327 | 81.98 | 81.00 | 88.80 | -362.417 eV | 4.31% | 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.