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 (4) | 7.561 | 11.390 | 20.305 | 90.00 | 91.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.388 | 11.362 | 20.261 | 90.00 | 107.08 | 90.00 | -1137.141 eV | 1.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.949 | 10.219 | 18.016 | 90.00 | 104.07 | 90.00 | -100784.632 kJ/mol | 6.06% | Download CIF |
| UMA | P21/c (14) | 7.561 | 11.387 | 21.418 | 90.00 | 108.65 | 90.00 | -1133.525 eV | 2.46% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.427 | 11.317 | 20.747 | 90.00 | 106.43 | 90.00 | -1136.668 eV | 2.10% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.409 | 11.305 | 21.200 | 90.00 | 108.48 | 90.00 | -102282.694 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA Best | P21 (4) | 7.545 | 11.427 | 20.087 | 90.00 | 92.06 | 90.00 | -1133.419 eV | 0.28% | 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.