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) | 14.549 | 5.429 | 19.289 | 90.00 | 120.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.493 | 5.128 | 19.845 | 90.00 | 119.64 | 90.00 | -902.400 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 14.406 | 5.287 | 19.125 | 90.00 | 121.12 | 90.00 | -103708.361 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 14.589 | 5.433 | 19.312 | 90.00 | 120.43 | 90.00 | -902.660 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.790 | 5.194 | 19.502 | 90.00 | 119.94 | 90.00 | -902.210 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.734 | 5.242 | 19.184 | 90.00 | 122.01 | 90.00 | -103708.337 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.900 | 5.386 | 19.372 | 90.00 | 120.98 | 90.00 | -902.601 eV | 0.65% | 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.