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 | C2 (5) | 37.760 | 5.740 | 10.910 | 90.00 | 98.24 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 36.129 | 5.457 | 10.630 | 90.00 | 99.79 | 90.00 | -1419.078 eV | 2.11% | Download CIF |
| MACE-OFF | C2 (5) | 37.002 | 5.373 | 10.451 | 90.00 | 98.27 | 90.00 | -166327.480 kJ/mol | 2.10% | Download CIF |
| UMA Best | C2 (5) | 37.366 | 5.590 | 10.802 | 90.00 | 97.63 | 90.00 | -1411.482 eV | 0.83% | Download CIF |
| GAFF+MACE | C2 (5) | 36.163 | 5.451 | 10.539 | 90.00 | 97.86 | 90.00 | -1418.851 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 36.714 | 5.390 | 10.374 | 90.00 | 96.66 | 90.00 | -166327.504 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | C2 (5) | 36.817 | 5.594 | 10.730 | 90.00 | 96.58 | 90.00 | -1411.536 eV | 1.27% | 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.