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) | 32.223 | 8.302 | 11.926 | 90.00 | 100.71 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.523 | 7.928 | 11.725 | 90.00 | 101.51 | 90.00 | -2088.147 eV | 1.47% | Download CIF |
| MACE-OFF | C2/c (15) | 31.876 | 7.881 | 11.408 | 90.00 | 100.94 | 90.00 | -220255.537 kJ/mol | 1.77% | Download CIF |
| UMA Best | C2/c (15) | 32.255 | 8.237 | 11.783 | 90.00 | 100.86 | 90.00 | -2078.396 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.034 | 7.812 | 11.772 | 90.00 | 101.91 | 90.00 | -2088.050 eV | 1.41% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.228 | 7.788 | 11.551 | 90.00 | 101.89 | 90.00 | -220255.381 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.525 | 7.932 | 11.880 | 90.00 | 101.14 | 90.00 | -2078.293 eV | 1.00% | 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.