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) | 15.751 | 9.400 | 12.814 | 90.00 | 93.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.007 | 9.063 | 12.434 | 90.00 | 95.15 | 90.00 | -1226.267 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 15.461 | 9.211 | 12.429 | 90.00 | 92.88 | 90.00 | -141236.033 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 15.659 | 9.323 | 12.732 | 90.00 | 93.72 | 90.00 | -1221.428 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.255 | 8.854 | 12.484 | 90.00 | 94.54 | 90.00 | -1226.282 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.121 | 8.691 | 12.631 | 90.00 | 90.01 | 90.00 | -141236.070 kJ/mol | 2.22% | Download CIF |
| GAFF+UMA | P21/c (14) | 16.185 | 8.778 | 12.940 | 90.00 | 90.85 | 90.00 | -1221.417 eV | 1.98% | 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.