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/c (15) | 33.396 | 14.287 | 19.546 | 90.00 | 115.86 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 33.176 | 14.196 | 19.349 | 90.00 | 116.14 | 90.00 | -5698.301 eV | 0.41% | Download CIF |
| MACE-OFF | C2/c (15) | 33.142 | 14.314 | 18.783 | 90.00 | 115.80 | 90.00 | -599556.053 kJ/mol | 0.82% | Download CIF |
| UMA Best | C2/c (15) | 33.399 | 14.288 | 19.546 | 90.00 | 115.86 | 90.00 | -5673.549 eV | 0.00% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.534 | 14.316 | 18.815 | 90.00 | 107.39 | 90.00 | -5697.396 eV | 2.37% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.783 | 14.209 | 18.919 | 90.00 | 115.20 | 90.00 | -599555.996 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.658 | 14.514 | 18.798 | 90.00 | 107.06 | 90.00 | -5672.428 eV | 2.58% | 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.