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) | 8.340 | 12.740 | 14.408 | 90.00 | 92.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.824 | 13.270 | 12.872 | 90.00 | 98.92 | 90.00 | -1017.551 eV | 4.07% | Download CIF |
| MACE-OFF | P21/c (14) | 8.218 | 12.658 | 14.175 | 90.00 | 93.17 | 90.00 | -127961.770 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 8.353 | 12.780 | 14.415 | 90.00 | 92.16 | 90.00 | -1014.992 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.878 | 13.261 | 12.772 | 90.00 | 99.72 | 90.00 | -1017.562 eV | 4.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.191 | 12.877 | 13.933 | 90.00 | 94.09 | 90.00 | -127961.793 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.296 | 13.016 | 14.294 | 90.00 | 92.93 | 90.00 | -1014.904 eV | 0.65% | 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.