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) | 12.462 | 7.556 | 18.076 | 90.00 | 111.37 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.924 | 7.342 | 17.838 | 90.00 | 110.29 | 90.00 | -1133.261 eV | 1.51% | Download CIF |
| MACE-OFF | P21/c (14) | 12.164 | 7.330 | 17.824 | 90.00 | 111.04 | 90.00 | -123016.849 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 12.279 | 7.515 | 18.076 | 90.00 | 110.99 | 90.00 | -1126.012 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.832 | 7.319 | 17.974 | 90.00 | 111.30 | 90.00 | -1133.011 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.234 | 7.285 | 17.836 | 90.00 | 111.26 | 90.00 | -123016.847 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.292 | 7.475 | 18.113 | 90.00 | 111.25 | 90.00 | -1126.021 eV | 0.45% | 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.