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) | 11.854 | 12.429 | 12.155 | 90.00 | 120.32 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.798 | 12.413 | 12.148 | 90.00 | 120.08 | 90.00 | -1055.047 eV | 0.13% | Download CIF |
| MACE-OFF | P21/c (14) | 11.651 | 12.228 | 11.977 | 90.00 | 120.14 | 90.00 | -114113.983 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 11.859 | 12.436 | 12.160 | 90.00 | 120.33 | 90.00 | -1050.715 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.604 | 12.303 | 12.510 | 90.00 | 120.48 | 90.00 | -1055.146 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.459 | 12.194 | 12.238 | 90.00 | 121.39 | 90.00 | -114113.889 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.642 | 12.374 | 12.512 | 90.00 | 121.15 | 90.00 | -1050.588 eV | 0.94% | 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.