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) | 18.624 | 10.632 | 18.185 | 90.00 | 103.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.534 | 10.448 | 17.567 | 90.00 | 104.98 | 90.00 | -2272.773 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 18.066 | 10.509 | 17.825 | 90.00 | 103.69 | 90.00 | -240563.915 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 18.619 | 10.655 | 17.981 | 90.00 | 103.77 | 90.00 | -2271.881 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.401 | 10.794 | 17.343 | 90.00 | 105.32 | 90.00 | -2271.729 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.226 | 10.838 | 17.469 | 90.00 | 105.09 | 90.00 | -240563.078 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.417 | 10.885 | 17.683 | 90.00 | 105.22 | 90.00 | -2270.941 eV | 1.16% | 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.