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 | Pc (7) | 10.075 | 11.170 | 8.250 | 90.00 | 100.51 | 90.00 | - | - | Download CIF |
| MACE | Pc (7) | 10.139 | 10.757 | 7.969 | 90.00 | 98.05 | 90.00 | -652.830 eV | 1.52% | Download CIF |
| MACE-OFF | Pc (7) | 10.059 | 10.944 | 8.173 | 90.00 | 101.22 | 90.00 | -76654.292 kJ/mol | 0.59% | Download CIF |
| UMA Best | Pc (7) | 10.080 | 11.176 | 8.255 | 90.00 | 100.54 | 90.00 | -647.385 eV | 0.03% | Download CIF |
| GAFF+MACE | Pc (7) | 10.208 | 10.537 | 8.031 | 90.00 | 98.19 | 90.00 | -652.828 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 10.042 | 10.854 | 8.270 | 90.00 | 101.33 | 90.00 | -76654.278 kJ/mol | 0.64% | Download CIF |
| GAFF+UMA | Pc (7) | 10.052 | 11.167 | 8.270 | 90.00 | 101.17 | 90.00 | -647.359 eV | 0.15% | 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.