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 | P21/c (14) | 22.337 | 5.149 | 16.864 | 90.00 | 106.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 20.311 | 5.257 | 17.457 | 90.00 | 103.20 | 90.00 | -1232.581 eV | 2.75% | Download CIF |
| MACE-OFF | P21/c (14) | 22.151 | 5.112 | 16.787 | 90.00 | 106.52 | 90.00 | -161522.840 kJ/mol | 0.34% | Download CIF |
| UMA Best | P21/c (14) | 22.393 | 5.159 | 16.904 | 90.00 | 106.47 | 90.00 | -1225.003 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 21.823 | 4.884 | 17.807 | 90.00 | 107.62 | 90.00 | -1232.059 eV | 2.28% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 22.732 | 4.717 | 17.437 | 90.00 | 106.56 | 90.00 | -161522.537 kJ/mol | 2.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 22.809 | 4.800 | 17.777 | 90.00 | 105.65 | 90.00 | -1224.773 eV | 2.46% | 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.