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 | C2/c (15) | 20.396 | 8.333 | 18.939 | 90.00 | 118.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 20.346 | 8.410 | 18.793 | 90.00 | 121.07 | 90.00 | -1925.200 eV | 0.58% | Download CIF |
| MACE-OFF | C2/c (15) | 20.469 | 8.249 | 18.531 | 90.00 | 119.63 | 90.00 | -244768.326 kJ/mol | 0.71% | Download CIF |
| UMA Best | C2/c (15) | 20.468 | 8.354 | 19.076 | 90.00 | 118.42 | 90.00 | -1921.003 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.292 | 8.461 | 18.704 | 90.00 | 121.05 | 90.00 | -1925.195 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.218 | 8.448 | 17.823 | 90.00 | 116.89 | 90.00 | -244768.298 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.395 | 8.685 | 18.129 | 90.00 | 116.29 | 90.00 | -1920.807 eV | 1.61% | 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.