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) | 12.258 | 24.946 | 17.424 | 90.00 | 121.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.190 | 24.545 | 17.049 | 90.00 | 121.45 | 90.00 | -2990.012 eV | 0.75% | Download CIF |
| MACE-OFF | P21/c (14) | 12.153 | 24.860 | 17.073 | 90.00 | 122.92 | 90.00 | -324414.092 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 12.243 | 24.939 | 17.315 | 90.00 | 121.59 | 90.00 | -2982.244 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.844 | 25.927 | 16.013 | 90.00 | 112.76 | 90.00 | -2987.614 eV | 3.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.942 | 25.973 | 15.955 | 90.00 | 114.01 | 90.00 | -324409.102 kJ/mol | 3.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.010 | 26.180 | 16.534 | 90.00 | 113.47 | 90.00 | -2977.405 eV | 2.73% | 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.