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) | 14.648 | 10.826 | 18.499 | 90.00 | 128.84 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.261 | 10.775 | 18.023 | 90.00 | 128.36 | 90.00 | -1464.862 eV | 0.99% | Download CIF |
| MACE-OFF | P21/c (14) | 13.980 | 10.598 | 17.404 | 90.00 | 126.10 | 90.00 | -165842.030 kJ/mol | 2.35% | Download CIF |
| UMA Best | P21/c (14) | 14.650 | 10.831 | 18.504 | 90.00 | 128.80 | 90.00 | -1458.488 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.109 | 10.511 | 16.788 | 90.00 | 121.33 | 90.00 | -1465.120 eV | 3.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.265 | 9.912 | 17.615 | 90.00 | 124.10 | 90.00 | -165842.016 kJ/mol | 3.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.381 | 10.190 | 17.848 | 90.00 | 120.86 | 90.00 | -1458.080 eV | 2.61% | 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.