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) | 12.442 | 17.054 | 20.450 | 90.00 | 119.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.940 | 16.799 | 20.651 | 90.00 | 119.54 | 90.00 | -2536.417 eV | 1.09% | Download CIF |
| MACE-OFF | P21/c (14) | 12.384 | 16.886 | 20.301 | 90.00 | 119.74 | 90.00 | -291053.825 kJ/mol | 0.38% | Download CIF |
| UMA Best | P21/c (14) | 12.445 | 17.056 | 20.454 | 90.00 | 119.56 | 90.00 | -2523.150 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.923 | 16.643 | 20.633 | 90.00 | 118.66 | 90.00 | -2536.438 eV | 1.33% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.229 | 17.050 | 19.719 | 90.00 | 118.66 | 90.00 | -291053.957 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.382 | 17.218 | 20.101 | 90.00 | 118.63 | 90.00 | -2522.915 eV | 0.61% | 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.