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) | 6.985 | 10.511 | 10.850 | 68.42 | 78.65 | 80.14 | - | - | Download CIF |
| MACE | P-1 (2) | 7.203 | 10.346 | 10.830 | 68.90 | 81.64 | 76.79 | -494.293 eV | 1.44% | Download CIF |
| MACE-OFF | P-1 (2) | 6.915 | 10.169 | 10.707 | 65.94 | 76.92 | 77.20 | -59225.414 kJ/mol | 1.59% | Download CIF |
| UMA Best | P-1 (2) | 7.032 | 10.581 | 10.911 | 68.48 | 78.75 | 80.30 | -489.125 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.371 | 9.527 | 11.593 | 71.08 | 81.71 | 72.03 | -494.412 eV | 4.90% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.523 | 10.510 | 10.996 | 70.90 | 89.74 | 77.47 | -59225.082 kJ/mol | 2.83% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.795 | 10.859 | 11.220 | 107.36 | 91.03 | 101.46 | -489.001 eV | 8.30% | 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.