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) | 21.274 | 16.068 | 14.160 | 90.00 | 119.17 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.395 | 15.989 | 13.701 | 90.00 | 120.88 | 90.00 | -2983.486 eV | 0.88% | Download CIF |
| MACE-OFF | C2/c (15) | 20.882 | 15.843 | 14.036 | 90.00 | 119.67 | 90.00 | -328550.069 kJ/mol | 0.73% | Download CIF |
| UMA Best | C2/c (15) | 21.276 | 16.070 | 14.161 | 90.00 | 119.17 | 90.00 | -2960.711 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.839 | 15.865 | 14.069 | 90.00 | 116.67 | 90.00 | -2983.003 eV | 0.89% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.371 | 15.522 | 14.206 | 90.00 | 117.21 | 90.00 | -328550.278 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.934 | 15.899 | 14.471 | 90.00 | 116.85 | 90.00 | -2960.492 eV | 1.02% | 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.