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 | P31 (144) | 12.240 | 12.240 | 4.090 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P3121 (152) | 14.423 | 14.423 | 3.356 | 90.00 | 90.00 | 120.00 | -213.152 eV | 8.94% | Download CIF |
| MACE-OFF | P3121 (152) | 12.921 | 12.921 | 3.555 | 90.00 | 90.00 | 120.00 | -41240.316 kJ/mol | 4.04% | Download CIF |
| UMA Best | P31 (144) | 12.241 | 12.241 | 4.098 | 90.00 | 90.00 | 120.00 | -323.172 eV | 0.04% | Download CIF |
| GAFF+MACE | P31 (144) | 12.074 | 12.074 | 3.552 | 90.00 | 90.00 | 120.00 | -323.587 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P31 (144) | 12.367 | 12.367 | 3.683 | 90.00 | 90.00 | 120.00 | -41611.068 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P31 (144) | 12.057 | 12.057 | 4.242 | 90.00 | 90.00 | 120.00 | -323.133 eV | 1.12% | 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.