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) | 9.473 | 13.297 | 18.727 | 100.39 | 101.26 | 105.72 | - | - | Download CIF |
| MACE | P-1 (2) | 9.158 | 12.839 | 18.401 | 100.70 | 99.49 | 104.20 | -1402.936 eV | 1.75% | Download CIF |
| MACE-OFF | P-1 (2) | 9.241 | 12.839 | 18.321 | 99.79 | 100.96 | 104.08 | -154091.721 kJ/mol | 1.58% | Download CIF |
| UMA Best | P-1 (2) | 9.408 | 13.166 | 18.716 | 100.10 | 101.33 | 105.35 | -1394.609 eV | 0.35% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.131 | 12.779 | 18.490 | 100.73 | 101.13 | 102.64 | -1402.965 eV | 1.79% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.207 | 12.968 | 18.185 | 100.82 | 100.53 | 103.02 | -154091.649 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.288 | 13.254 | 18.377 | 101.93 | 100.24 | 103.05 | -1395.107 eV | 1.18% | 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.