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) | 25.735 | 11.252 | 18.849 | 90.00 | 124.67 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 26.347 | 10.904 | 17.691 | 90.00 | 123.34 | 90.00 | -2968.890 eV | 2.06% | Download CIF |
| MACE-OFF | C2/c (15) | 25.692 | 11.142 | 18.553 | 90.00 | 124.54 | 90.00 | -299462.091 kJ/mol | 0.46% | Download CIF |
| UMA Best | C2/c (15) | 25.737 | 11.254 | 18.850 | 90.00 | 124.67 | 90.00 | -2958.244 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 26.157 | 10.957 | 17.596 | 90.00 | 122.88 | 90.00 | -2968.891 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.920 | 11.109 | 18.046 | 90.00 | 124.12 | 90.00 | -299462.030 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | C2/c (15) | 26.235 | 11.367 | 18.254 | 90.00 | 124.39 | 90.00 | -2957.621 eV | 1.05% | 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.