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) | 11.158 | 11.434 | 18.138 | 90.00 | 120.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.257 | 11.251 | 17.540 | 90.00 | 123.09 | 90.00 | -1293.794 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 11.102 | 10.872 | 17.411 | 90.00 | 120.22 | 90.00 | -142773.540 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 11.172 | 11.296 | 17.986 | 90.00 | 120.86 | 90.00 | -1288.430 eV | 0.37% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.212 | 11.332 | 17.369 | 90.00 | 122.93 | 90.00 | -1293.801 eV | 1.14% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.008 | 11.253 | 16.941 | 90.00 | 119.75 | 90.00 | -142773.365 kJ/mol | 1.68% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.127 | 11.659 | 16.956 | 90.00 | 119.88 | 90.00 | -1288.288 eV | 1.54% | 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.