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) | 10.158 | 14.069 | 17.637 | 90.00 | 99.96 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.881 | 13.760 | 17.180 | 90.00 | 100.11 | 90.00 | -1510.865 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 9.980 | 13.864 | 17.498 | 90.00 | 99.30 | 90.00 | -164438.451 kJ/mol | 0.73% | Download CIF |
| UMA Best | P21/c (14) | 10.088 | 14.022 | 17.602 | 90.00 | 99.92 | 90.00 | -1505.503 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.662 | 13.883 | 17.120 | 90.00 | 100.59 | 90.00 | -1510.866 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.496 | 14.069 | 17.178 | 90.00 | 103.27 | 90.00 | -164438.909 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.801 | 13.987 | 17.685 | 90.00 | 102.18 | 90.00 | -1505.580 eV | 0.93% | 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.