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) | 5.862 | 22.825 | 13.481 | 90.00 | 110.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.914 | 21.945 | 13.715 | 90.00 | 112.58 | 90.00 | -1112.139 eV | 1.23% | Download CIF |
| MACE-OFF | P21/c (14) | 5.797 | 22.470 | 13.414 | 90.00 | 111.20 | 90.00 | -116520.078 kJ/mol | 0.55% | Download CIF |
| UMA Best | P21/c (14) | 5.817 | 22.565 | 13.432 | 90.00 | 111.34 | 90.00 | -1107.164 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.920 | 21.960 | 13.697 | 90.00 | 112.58 | 90.00 | -1112.143 eV | 1.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.578 | 22.409 | 13.354 | 90.00 | 110.49 | 90.00 | -116520.205 kJ/mol | 1.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.697 | 22.477 | 13.658 | 90.00 | 111.05 | 90.00 | -1107.139 eV | 0.96% | 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.