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) | 17.989 | 5.611 | 27.248 | 90.00 | 117.60 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.416 | 5.452 | 27.357 | 90.00 | 119.32 | 90.00 | -1590.856 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 18.002 | 5.416 | 27.016 | 90.00 | 118.34 | 90.00 | -183787.144 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 17.998 | 5.613 | 27.261 | 90.00 | 117.60 | 90.00 | -1592.936 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.980 | 5.432 | 27.662 | 90.00 | 118.29 | 90.00 | -1590.614 eV | 0.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 17.560 | 5.485 | 26.900 | 90.00 | 115.94 | 90.00 | -183786.910 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.627 | 5.673 | 26.998 | 90.00 | 115.44 | 90.00 | -1592.678 eV | 0.87% | 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.