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) | 7.163 | 8.189 | 15.461 | 102.29 | 94.26 | 111.07 | - | - | Download CIF |
| MACE | P-1 (2) | 7.042 | 7.943 | 15.169 | 103.01 | 93.94 | 110.89 | -563.805 eV | 1.21% | Download CIF |
| MACE-OFF | P-1 (2) | 7.082 | 7.951 | 15.165 | 96.25 | 101.68 | 111.13 | -60152.244 kJ/mol | 2.25% | Download CIF |
| UMA Best | P-1 (2) | 7.177 | 8.191 | 15.469 | 102.30 | 94.22 | 111.00 | -561.680 eV | 0.05% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.768 | 8.034 | 14.994 | 100.36 | 91.95 | 107.92 | -563.619 eV | 2.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.272 | 9.241 | 14.080 | 100.44 | 90.05 | 104.77 | -60152.065 kJ/mol | 6.85% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.032 | 8.115 | 15.210 | 99.07 | 94.01 | 107.89 | -561.667 eV | 1.34% | 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.