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 | C2/c (15) | 20.595 | 4.713 | 19.914 | 90.00 | 110.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.405 | 4.586 | 20.375 | 90.00 | 115.68 | 90.00 | -1235.827 eV | 1.45% | Download CIF |
| MACE-OFF | C2/c (15) | 19.849 | 4.665 | 19.469 | 90.00 | 111.80 | 90.00 | -176159.085 kJ/mol | 1.25% | Download CIF |
| UMA Best | C2/c (15) | 20.539 | 4.702 | 19.899 | 90.00 | 110.94 | 90.00 | -1233.794 eV | 0.12% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.435 | 4.584 | 20.361 | 90.00 | 115.73 | 90.00 | -1235.826 eV | 1.43% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.853 | 4.673 | 19.742 | 90.00 | 112.71 | 90.00 | -176159.042 kJ/mol | 1.07% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.685 | 4.687 | 20.180 | 90.00 | 113.06 | 90.00 | -1233.659 eV | 0.61% | 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.