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) | 12.825 | 10.547 | 17.951 | 90.00 | 123.81 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.895 | 10.027 | 17.599 | 90.00 | 123.96 | 90.00 | -1331.211 eV | 1.25% | Download CIF |
| MACE-OFF | P21/c (14) | 12.530 | 10.281 | 17.819 | 90.00 | 122.90 | 90.00 | -159362.580 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21/c (14) | 12.802 | 10.531 | 17.932 | 90.00 | 123.66 | 90.00 | -1331.390 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.020 | 10.011 | 17.986 | 90.00 | 125.55 | 90.00 | -1331.028 eV | 1.29% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.701 | 10.233 | 17.968 | 90.00 | 124.21 | 90.00 | -159362.699 kJ/mol | 0.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.759 | 10.519 | 18.052 | 90.00 | 124.33 | 90.00 | -1331.035 eV | 0.27% | 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.