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) | 17.580 | 24.820 | 3.580 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Fdd2 (43) | 17.599 | 24.974 | 3.561 | 90.00 | 90.00 | 90.00 | -1110.147 eV | 0.21% | Download CIF |
| MACE-OFF | Fdd2 (43) | 16.683 | 22.492 | 3.734 | 90.00 | 90.00 | 90.00 | -177441.161 kJ/mol | 3.13% | Download CIF |
| UMA Best | Fdd2 (43) | 17.536 | 24.800 | 3.574 | 90.00 | 90.00 | 90.00 | -1108.764 eV | 0.09% | Download CIF |
| GAFF+MACE | Fdd2 (43) | 17.440 | 24.923 | 3.557 | 90.00 | 90.00 | 90.00 | -1110.016 eV | 0.31% | Download CIF |
| GAFF+MACE-OFF | Fdd2 (43) | 17.443 | 24.865 | 3.282 | 90.00 | 90.00 | 90.00 | -178592.172 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | Fdd2 (43) | 17.334 | 24.860 | 3.604 | 90.00 | 90.00 | 90.00 | -1108.702 eV | 0.37% | 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.