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) | 8.444 | 5.942 | 15.780 | 90.00 | 100.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.309 | 5.769 | 15.352 | 90.00 | 99.45 | 90.00 | -489.407 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 8.531 | 5.771 | 15.175 | 90.00 | 105.63 | 90.00 | -61904.727 kJ/mol | 1.80% | Download CIF |
| UMA Best | P21/c (14) | 8.451 | 5.940 | 15.785 | 90.00 | 100.14 | 90.00 | -488.306 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.336 | 5.720 | 15.399 | 90.00 | 99.46 | 90.00 | -489.400 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.863 | 5.682 | 14.891 | 90.00 | 108.46 | 90.00 | -61904.765 kJ/mol | 3.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.281 | 5.908 | 15.446 | 90.00 | 104.14 | 90.00 | -488.199 eV | 1.15% | 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.