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 | P21/c (14) | 10.220 | 8.402 | 9.943 | 90.00 | 101.18 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.784 | 8.459 | 9.365 | 90.00 | 101.75 | 90.00 | -536.453 eV | 1.85% | Download CIF |
| MACE-OFF | P21/c (14) | 10.746 | 8.470 | 9.007 | 90.00 | 103.19 | 90.00 | -81917.237 kJ/mol | 2.75% | Download CIF |
| UMA Best | P21/c (14) | 10.275 | 8.430 | 9.959 | 90.00 | 100.85 | 90.00 | -536.955 eV | 0.20% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.596 | 8.108 | 10.280 | 90.00 | 92.00 | 90.00 | -536.684 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.001 | 8.649 | 9.744 | 90.00 | 104.85 | 90.00 | -81916.984 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.041 | 8.097 | 10.860 | 90.00 | 102.43 | 90.00 | -536.778 eV | 2.55% | 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.