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) | 10.342 | 6.841 | 18.104 | 90.00 | 111.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.305 | 7.780 | 16.642 | 90.00 | 109.22 | 90.00 | -844.544 eV | 3.92% | Download CIF |
| MACE-OFF | P21/c (14) | 10.143 | 6.728 | 18.189 | 90.00 | 112.12 | 90.00 | -101297.848 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 10.383 | 6.888 | 18.145 | 90.00 | 111.87 | 90.00 | -843.787 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.318 | 7.778 | 16.623 | 90.00 | 109.02 | 90.00 | -844.538 eV | 3.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.142 | 6.747 | 18.191 | 90.00 | 110.95 | 90.00 | -101297.817 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.560 | 6.998 | 18.096 | 90.00 | 111.43 | 90.00 | -843.659 eV | 0.76% | 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.