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) | 22.654 | 7.546 | 18.816 | 90.00 | 123.69 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.193 | 7.170 | 18.061 | 90.00 | 121.14 | 90.00 | -1724.290 eV | 2.07% | Download CIF |
| MACE-OFF | C2/c (15) | 21.874 | 7.423 | 18.599 | 90.00 | 122.93 | 90.00 | -199091.577 kJ/mol | 1.11% | Download CIF |
| UMA Best | C2/c (15) | 22.486 | 7.567 | 18.583 | 90.00 | 123.22 | 90.00 | -1715.828 eV | 0.42% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.188 | 7.169 | 18.059 | 90.00 | 121.11 | 90.00 | -1724.290 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.609 | 7.477 | 18.686 | 90.00 | 123.10 | 90.00 | -199091.572 kJ/mol | 1.09% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.110 | 7.670 | 18.688 | 90.00 | 122.48 | 90.00 | -1715.566 eV | 0.90% | 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.