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) | 28.425 | 8.512 | 15.704 | 90.00 | 117.48 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 28.205 | 8.252 | 15.539 | 90.00 | 117.91 | 90.00 | -2251.496 eV | 0.85% | Download CIF |
| MACE-OFF | C2/c (15) | 27.207 | 8.349 | 15.219 | 90.00 | 116.66 | 90.00 | -269338.778 kJ/mol | 1.63% | Download CIF |
| UMA Best | C2/c (15) | 28.282 | 8.461 | 15.581 | 90.00 | 117.00 | 90.00 | -2240.223 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.509 | 8.247 | 14.998 | 90.00 | 115.86 | 90.00 | -2251.738 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.340 | 8.378 | 15.008 | 90.00 | 116.10 | 90.00 | -269338.666 kJ/mol | 1.77% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.326 | 8.445 | 15.143 | 90.00 | 115.12 | 90.00 | -2240.001 eV | 1.01% | 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.