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 | P-1 (2) | 4.923 | 11.350 | 22.015 | 78.43 | 88.71 | 79.39 | - | - | Download CIF |
| MACE | P-1 (2) | 4.676 | 11.250 | 21.769 | 102.23 | 90.45 | 98.93 | -790.912 eV | 5.34% | Download CIF |
| MACE-OFF | P-1 (2) | 4.924 | 11.148 | 21.358 | 80.14 | 88.63 | 79.24 | -84720.342 kJ/mol | 0.98% | Download CIF |
| UMA Best | P-1 (2) | 4.923 | 11.359 | 22.029 | 78.48 | 88.71 | 79.41 | -789.262 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.713 | 11.142 | 22.029 | 80.38 | 86.98 | 78.32 | -790.675 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.901 | 10.926 | 21.618 | 82.35 | 87.88 | 80.19 | -84720.229 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.899 | 11.081 | 22.232 | 81.37 | 87.66 | 80.26 | -789.145 eV | 1.09% | 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.