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) | 11.874 | 10.582 | 14.868 | 90.00 | 93.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.785 | 10.101 | 14.272 | 90.00 | 91.09 | 90.00 | -1224.634 eV | 1.76% | Download CIF |
| MACE-OFF | P21/c (14) | 11.587 | 10.495 | 14.380 | 90.00 | 92.14 | 90.00 | -115343.857 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21/c (14) | 11.877 | 10.585 | 14.870 | 90.00 | 93.29 | 90.00 | -1219.190 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.732 | 10.102 | 14.282 | 90.00 | 90.98 | 90.00 | -1224.642 eV | 1.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.537 | 10.553 | 14.480 | 90.00 | 91.63 | 90.00 | -115343.792 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.749 | 10.559 | 14.716 | 90.00 | 92.65 | 90.00 | -1219.136 eV | 0.44% | 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.