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) | 6.697 | 7.164 | 9.281 | 81.17 | 74.53 | 64.04 | - | - | Download CIF |
| MACE | P-1 (2) | 6.576 | 6.864 | 9.114 | 81.93 | 75.01 | 64.37 | -244.165 eV | 1.45% | Download CIF |
| MACE-OFF | P-1 (2) | 6.602 | 6.924 | 9.168 | 80.85 | 73.94 | 64.82 | -32111.485 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 6.698 | 7.142 | 9.289 | 81.15 | 74.62 | 64.10 | -242.199 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.569 | 6.840 | 9.058 | 82.36 | 75.01 | 64.30 | -244.170 eV | 1.65% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.637 | 6.877 | 9.088 | 81.49 | 74.03 | 64.57 | -32111.494 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.726 | 7.132 | 9.276 | 81.55 | 75.27 | 64.17 | -242.171 eV | 0.27% | 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.