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) | 5.632 | 30.062 | 6.757 | 90.00 | 111.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.669 | 30.276 | 6.858 | 90.00 | 113.48 | 90.00 | -741.920 eV | 0.69% | Download CIF |
| MACE-OFF | P21/c (14) | 5.517 | 29.921 | 6.726 | 90.00 | 111.18 | 90.00 | -82931.697 kJ/mol | 0.50% | Download CIF |
| UMA Best | P21/c (14) | 5.611 | 30.028 | 6.752 | 90.00 | 111.23 | 90.00 | -738.579 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.263 | 31.179 | 6.313 | 90.00 | 115.80 | 90.00 | -741.199 eV | 4.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.321 | 29.835 | 6.448 | 90.00 | 118.54 | 90.00 | -82931.110 kJ/mol | 3.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.426 | 31.510 | 6.382 | 90.00 | 118.43 | 90.00 | -738.106 eV | 4.75% | 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.