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) | 34.238 | 6.778 | 18.623 | 90.00 | 109.64 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.536 | 6.766 | 18.699 | 90.00 | 109.42 | 90.00 | -2833.386 eV | 0.26% | Download CIF |
| MACE-OFF | C2/c (15) | 34.013 | 6.710 | 18.463 | 90.00 | 110.31 | 90.00 | -336959.639 kJ/mol | 0.48% | Download CIF |
| UMA Best | C2/c (15) | 34.248 | 6.780 | 18.629 | 90.00 | 109.64 | 90.00 | -2827.169 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 34.803 | 6.608 | 19.418 | 90.00 | 107.42 | 90.00 | -2833.919 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 34.550 | 6.579 | 18.164 | 90.00 | 110.37 | 90.00 | -336959.813 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | C2/c (15) | 34.961 | 6.716 | 18.634 | 90.00 | 109.93 | 90.00 | -2826.929 eV | 0.54% | 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.