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) | 14.349 | 18.070 | 21.221 | 90.00 | 130.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.072 | 17.722 | 20.531 | 90.00 | 130.37 | 90.00 | -2610.744 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 14.192 | 17.610 | 21.246 | 90.00 | 130.59 | 90.00 | -293599.881 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 14.309 | 18.083 | 21.148 | 90.00 | 130.86 | 90.00 | -2598.760 eV | 0.14% | Download CIF |
| GAFF+MACE | C2/c (15) | 15.404 | 18.639 | 13.882 | 90.00 | 93.82 | 90.00 | -2610.035 eV | 10.92% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.037 | 16.925 | 21.345 | 90.00 | 129.10 | 90.00 | -293600.332 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | C2/c (15) | 15.556 | 18.682 | 14.025 | 90.00 | 93.62 | 90.00 | -2598.431 eV | 11.04% | 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.