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) | 12.438 | 5.898 | 16.816 | 90.00 | 94.77 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 12.479 | 5.932 | 16.303 | 90.00 | 98.85 | 90.00 | -799.519 eV | 1.04% | Download CIF |
| MACE-OFF | P21 (4) | 12.262 | 5.720 | 16.412 | 90.00 | 94.36 | 90.00 | -91536.998 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21 (4) | 12.399 | 5.855 | 16.605 | 90.00 | 94.88 | 90.00 | -797.672 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 12.238 | 6.003 | 16.422 | 90.00 | 101.47 | 90.00 | -799.418 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 12.091 | 5.996 | 16.006 | 90.00 | 100.97 | 90.00 | -91536.845 kJ/mol | 2.12% | Download CIF |
| GAFF+UMA | P21 (4) | 12.203 | 6.024 | 16.465 | 90.00 | 100.86 | 90.00 | -797.523 eV | 1.58% | 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.