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) | 8.541 | 12.755 | 16.972 | 90.00 | 116.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.480 | 12.529 | 17.049 | 90.00 | 116.19 | 90.00 | -1126.160 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 8.360 | 12.605 | 16.939 | 90.00 | 117.09 | 90.00 | -138724.160 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/c (14) | 8.557 | 12.776 | 17.006 | 90.00 | 116.64 | 90.00 | -1122.419 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.521 | 12.546 | 17.002 | 90.00 | 116.32 | 90.00 | -1126.157 eV | 0.38% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.467 | 13.119 | 16.098 | 90.00 | 116.69 | 90.00 | -138723.849 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.632 | 13.244 | 16.356 | 90.00 | 116.13 | 90.00 | -1122.024 eV | 1.47% | 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.