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) | 13.531 | 7.301 | 12.606 | 90.00 | 99.57 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.290 | 7.147 | 12.508 | 90.00 | 102.70 | 90.00 | -846.004 eV | 1.07% | Download CIF |
| MACE-OFF | P21/c (14) | 13.448 | 7.063 | 12.515 | 90.00 | 99.65 | 90.00 | -107215.681 kJ/mol | 0.77% | Download CIF |
| UMA Best | P21/c (14) | 13.573 | 7.366 | 12.611 | 90.00 | 99.46 | 90.00 | -843.286 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.352 | 7.120 | 12.451 | 90.00 | 102.63 | 90.00 | -845.977 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.485 | 7.067 | 12.467 | 90.00 | 99.27 | 90.00 | -107215.667 kJ/mol | 0.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.568 | 7.273 | 12.746 | 90.00 | 100.28 | 90.00 | -843.266 eV | 0.36% | 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.