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) | 11.422 | 4.886 | 21.176 | 90.00 | 103.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.076 | 4.675 | 21.402 | 90.00 | 101.54 | 90.00 | -760.406 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 10.403 | 4.249 | 20.473 | 90.00 | 100.87 | 90.00 | -86253.920 kJ/mol | 4.44% | Download CIF |
| UMA Best | P21/c (14) | 11.418 | 4.886 | 21.172 | 90.00 | 103.31 | 90.00 | -759.962 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.008 | 4.740 | 21.230 | 90.00 | 101.12 | 90.00 | -760.272 eV | 1.35% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.559 | 4.758 | 20.847 | 90.00 | 100.89 | 90.00 | -87102.862 kJ/mol | 2.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.273 | 4.900 | 21.113 | 90.00 | 103.18 | 90.00 | -759.836 eV | 0.32% | 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.