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) | 15.930 | 3.955 | 15.385 | 90.00 | 112.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.709 | 4.066 | 14.959 | 90.00 | 113.63 | 90.00 | -630.548 eV | 1.24% | Download CIF |
| MACE-OFF | P21/c (14) | 15.348 | 3.884 | 14.325 | 90.00 | 111.00 | 90.00 | -64134.364 kJ/mol | 2.22% | Download CIF |
| UMA Best | P21/c (14) | 15.946 | 3.957 | 15.392 | 90.00 | 112.74 | 90.00 | -626.847 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.644 | 4.688 | 13.557 | 90.00 | 104.56 | 90.00 | -630.537 eV | 7.17% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.034 | 4.621 | 12.681 | 90.00 | 98.24 | 90.00 | -64134.200 kJ/mol | 9.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.052 | 4.405 | 14.158 | 90.00 | 105.15 | 90.00 | -626.760 eV | 4.85% | 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.