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) | 4.287 | 8.966 | 11.619 | 112.29 | 98.68 | 91.81 | - | - | Download CIF |
| MACE | P-1 (2) | 4.231 | 8.753 | 10.806 | 112.56 | 100.35 | 90.05 | -247.134 eV | 2.12% | Download CIF |
| MACE-OFF | P-1 (2) | 4.151 | 8.794 | 11.140 | 112.50 | 96.82 | 94.36 | -30536.251 kJ/mol | 1.96% | Download CIF |
| UMA Best | P-1 (2) | 4.294 | 8.987 | 11.625 | 112.40 | 98.60 | 91.80 | -247.500 eV | 0.09% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.129 | 9.000 | 10.868 | 113.21 | 100.12 | 90.82 | -247.134 eV | 2.07% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.069 | 8.945 | 11.022 | 112.06 | 96.28 | 93.93 | -30536.246 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.209 | 9.199 | 11.463 | 112.17 | 98.09 | 91.05 | -247.477 eV | 1.10% | 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.