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) | 8.056 | 15.920 | 6.511 | 90.00 | 90.03 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.960 | 15.755 | 7.454 | 90.00 | 115.33 | 90.00 | -553.378 eV | 5.13% | Download CIF |
| MACE-OFF | P21/c (14) | 8.027 | 15.737 | 6.537 | 90.00 | 90.17 | 90.00 | -80161.667 kJ/mol | 0.33% | Download CIF |
| UMA Best | P21/c (14) | 8.061 | 15.930 | 6.541 | 90.00 | 90.04 | 90.00 | -548.637 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.960 | 15.753 | 7.468 | 90.00 | 115.57 | 90.00 | -553.378 eV | 5.19% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.977 | 15.575 | 6.559 | 90.00 | 95.64 | 90.00 | -80161.632 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.051 | 15.795 | 6.657 | 90.00 | 95.92 | 90.00 | -548.588 eV | 1.06% | 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.