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) | 15.194 | 7.677 | 11.104 | 90.00 | 100.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.788 | 7.569 | 10.680 | 90.00 | 101.46 | 90.00 | -854.609 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 14.985 | 7.527 | 10.523 | 90.00 | 99.61 | 90.00 | -107225.253 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 15.169 | 7.688 | 10.986 | 90.00 | 100.37 | 90.00 | -851.303 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.772 | 7.674 | 10.664 | 90.00 | 99.22 | 90.00 | -854.385 eV | 1.25% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.907 | 7.570 | 10.470 | 90.00 | 98.47 | 90.00 | -107225.117 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.016 | 7.847 | 10.765 | 90.00 | 98.47 | 90.00 | -851.152 eV | 1.26% | 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.