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) | 3.859 | 30.971 | 11.346 | 90.00 | 91.17 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 3.800 | 30.904 | 11.237 | 90.00 | 92.74 | 90.00 | -895.348 eV | 0.60% | Download CIF |
| MACE-OFF | Cc (9) | 3.758 | 30.386 | 11.073 | 90.00 | 90.40 | 90.00 | -103695.845 kJ/mol | 1.22% | Download CIF |
| UMA Best | Cc (9) | 3.859 | 30.981 | 11.351 | 90.00 | 91.16 | 90.00 | -892.132 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 3.761 | 30.681 | 11.386 | 90.00 | 94.89 | 90.00 | -895.190 eV | 0.98% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 3.746 | 30.277 | 11.089 | 90.00 | 90.08 | 90.00 | -103695.835 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | Cc (9) | 3.821 | 30.445 | 11.326 | 90.00 | 90.13 | 90.00 | -892.145 eV | 0.57% | 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.