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) | 23.774 | 5.852 | 17.000 | 90.00 | 99.19 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 23.787 | 5.858 | 17.011 | 90.00 | 99.20 | 90.00 | -1570.017 eV | 0.04% | Download CIF |
| MACE-OFF | C2/c (15) | 23.432 | 5.733 | 16.467 | 90.00 | 100.71 | 90.00 | -162621.774 kJ/mol | 1.24% | Download CIF |
| UMA | C2/c (15) | 23.616 | 5.843 | 16.894 | 90.00 | 99.87 | 90.00 | -1566.454 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.823 | 5.715 | 17.377 | 90.00 | 98.91 | 90.00 | -1569.856 eV | 0.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.810 | 5.582 | 16.670 | 90.00 | 100.66 | 90.00 | -162621.617 kJ/mol | 1.25% | Download CIF |
| GAFF+UMA | C2/c (15) | 23.753 | 5.645 | 17.229 | 90.00 | 100.04 | 90.00 | -1566.355 eV | 0.91% | 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.