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) | 8.261 | 19.360 | 7.957 | 90.00 | 115.16 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.403 | 20.639 | 8.000 | 90.00 | 115.62 | 90.00 | -793.619 eV | 2.97% | Download CIF |
| MACE-OFF | P21/c (14) | 8.127 | 18.699 | 7.787 | 90.00 | 115.29 | 90.00 | -98896.645 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 8.262 | 19.367 | 7.958 | 90.00 | 115.15 | 90.00 | -791.358 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.408 | 20.634 | 8.019 | 90.00 | 115.89 | 90.00 | -793.618 eV | 3.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.196 | 18.474 | 7.859 | 90.00 | 116.27 | 90.00 | -98896.653 kJ/mol | 1.20% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.154 | 19.173 | 8.092 | 90.00 | 116.97 | 90.00 | -791.342 eV | 0.83% | 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.