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) | 22.162 | 5.565 | 10.570 | 90.00 | 109.33 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.213 | 6.329 | 10.632 | 90.00 | 115.81 | 90.00 | -769.216 eV | 4.45% | Download CIF |
| MACE-OFF | C2/c (15) | 23.049 | 5.317 | 10.463 | 90.00 | 106.27 | 90.00 | -135743.603 kJ/mol | 1.86% | Download CIF |
| UMA Best | C2/c (15) | 22.590 | 5.724 | 10.737 | 90.00 | 111.05 | 90.00 | -767.626 eV | 1.22% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.975 | 6.433 | 10.676 | 90.00 | 117.43 | 90.00 | -769.216 eV | 5.16% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.705 | 6.596 | 11.402 | 90.00 | 121.06 | 90.00 | -135742.907 kJ/mol | 7.33% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.000 | 5.967 | 10.941 | 90.00 | 115.07 | 90.00 | -767.522 eV | 2.44% | 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.