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) | 4.280 | 9.565 | 25.924 | 90.00 | 94.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.739 | 9.687 | 25.303 | 90.00 | 97.52 | 90.00 | -729.449 eV | 2.72% | Download CIF |
| MACE-OFF | P21/c (14) | 4.375 | 9.376 | 24.121 | 90.00 | 94.18 | 90.00 | -86972.361 kJ/mol | 1.87% | Download CIF |
| UMA Best | P21/c (14) | 4.429 | 9.735 | 25.397 | 90.00 | 96.62 | 90.00 | -727.025 eV | 1.45% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.842 | 8.993 | 23.726 | 90.00 | 92.05 | 90.00 | -729.677 eV | 4.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.717 | 9.015 | 23.471 | 90.00 | 94.88 | 90.00 | -86972.329 kJ/mol | 4.31% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.125 | 8.823 | 23.846 | 90.00 | 92.02 | 90.00 | -727.225 eV | 6.11% | 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.