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) | 13.010 | 9.813 | 16.979 | 90.00 | 123.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.295 | 10.240 | 15.724 | 90.00 | 118.29 | 90.00 | -1173.236 eV | 3.38% | Download CIF |
| MACE-OFF | P21/c (14) | 12.737 | 9.657 | 16.729 | 90.00 | 123.87 | 90.00 | -120801.325 kJ/mol | 0.87% | Download CIF |
| UMA Best | P21/c (14) | 12.978 | 9.791 | 16.955 | 90.00 | 123.85 | 90.00 | -1171.394 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.565 | 10.062 | 16.277 | 90.00 | 121.24 | 90.00 | -1172.903 eV | 1.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.501 | 9.744 | 16.787 | 90.00 | 123.31 | 90.00 | -120801.297 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.699 | 9.874 | 16.937 | 90.00 | 123.55 | 90.00 | -1171.344 eV | 0.57% | 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.