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 | Cc (9) | 13.422 | 4.651 | 21.261 | 90.00 | 94.97 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 13.077 | 4.679 | 20.926 | 90.00 | 97.19 | 90.00 | -879.051 eV | 1.00% | Download CIF |
| MACE-OFF | Cc (9) | 13.365 | 4.708 | 20.315 | 90.00 | 97.74 | 90.00 | -105445.249 kJ/mol | 1.27% | Download CIF |
| UMA | Cc (9) | 13.565 | 4.662 | 20.719 | 90.00 | 96.21 | 90.00 | -875.578 eV | 0.76% | Download CIF |
| GAFF+MACE | Cc (9) | 13.062 | 4.680 | 20.888 | 90.00 | 97.73 | 90.00 | -879.047 eV | 1.10% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 13.421 | 4.729 | 20.168 | 90.00 | 97.49 | 90.00 | -105445.269 kJ/mol | 1.37% | Download CIF |
| GAFF+UMA Best | Cc (9) | 13.509 | 4.661 | 20.776 | 90.00 | 96.29 | 90.00 | -875.567 eV | 0.65% | 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.