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) | 17.267 | 11.235 | 13.143 | 90.00 | 109.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.040 | 11.091 | 13.219 | 90.00 | 109.74 | 90.00 | -1543.036 eV | 0.57% | Download CIF |
| MACE-OFF | C2/c (15) | 17.127 | 11.131 | 12.981 | 90.00 | 108.93 | 90.00 | -206694.068 kJ/mol | 0.53% | Download CIF |
| UMA Best | C2/c (15) | 17.270 | 11.237 | 13.145 | 90.00 | 109.35 | 90.00 | -1540.539 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.022 | 11.036 | 13.377 | 90.00 | 110.55 | 90.00 | -1543.060 eV | 0.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.129 | 11.287 | 12.732 | 90.00 | 108.75 | 90.00 | -206694.195 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.106 | 11.448 | 12.946 | 90.00 | 109.16 | 90.00 | -1540.388 eV | 0.74% | 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.