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) | 8.578 | 17.638 | 10.333 | 90.00 | 102.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.542 | 17.458 | 10.255 | 90.00 | 104.26 | 90.00 | -1032.781 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 8.522 | 16.804 | 10.198 | 90.00 | 101.66 | 90.00 | -112263.076 kJ/mol | 1.17% | Download CIF |
| UMA Best | P21/c (14) | 8.586 | 17.484 | 10.359 | 90.00 | 102.17 | 90.00 | -1028.621 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.568 | 17.671 | 10.160 | 90.00 | 104.84 | 90.00 | -1032.797 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.455 | 17.051 | 10.019 | 90.00 | 101.75 | 90.00 | -112263.130 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.618 | 17.804 | 10.120 | 90.00 | 102.30 | 90.00 | -1028.548 eV | 0.59% | 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.