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 | Fdd2 (43) | 28.049 | 31.198 | 3.727 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 27.235 | 30.977 | 3.679 | 90.00 | 90.00 | 90.00 | -2220.888 eV | 0.82% | Download CIF |
| MACE-OFF | Fdd2 (43) | 27.855 | 30.524 | 3.650 | 90.00 | 90.00 | 90.00 | -297003.612 kJ/mol | 0.82% | Download CIF |
| UMA | Fdd2 (43) | 27.574 | 31.143 | 3.684 | 90.00 | 90.00 | 90.00 | -2218.872 eV | 0.50% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 26.347 | 32.054 | 3.698 | 90.00 | 90.00 | 90.00 | -2221.122 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 28.393 | 30.112 | 3.632 | 90.00 | 90.00 | 90.00 | -297003.563 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA Best | Fdd2 (43) | 27.366 | 31.070 | 3.730 | 90.00 | 90.00 | 90.00 | -2218.653 eV | 0.49% | 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.