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 | P21/c (14) | 10.290 | 8.717 | 14.015 | 90.00 | 100.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.622 | 9.210 | 13.505 | 90.00 | 98.44 | 90.00 | -848.351 eV | 2.86% | Download CIF |
| MACE-OFF | P21/c (14) | 10.324 | 7.262 | 12.736 | 90.00 | 98.86 | 90.00 | -98165.632 kJ/mol | 4.55% | Download CIF |
| UMA Best | P21/c (14) | 10.368 | 8.681 | 14.148 | 90.00 | 101.62 | 90.00 | -845.316 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.871 | 8.833 | 13.989 | 90.00 | 103.92 | 90.00 | -848.278 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.232 | 8.374 | 14.038 | 90.00 | 107.38 | 90.00 | -99150.620 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.362 | 8.680 | 14.308 | 90.00 | 103.39 | 90.00 | -845.190 eV | 0.76% | 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.