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) | 7.210 | 9.628 | 21.537 | 90.00 | 98.09 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.293 | 9.538 | 20.617 | 90.00 | 100.82 | 90.00 | -988.677 eV | 1.31% | Download CIF |
| MACE-OFF | P21/c (14) | 6.978 | 9.689 | 21.309 | 90.00 | 98.14 | 90.00 | -136488.834 kJ/mol | 0.82% | Download CIF |
| UMA Best | P21/c (14) | 7.399 | 9.671 | 21.320 | 90.00 | 98.73 | 90.00 | -984.174 eV | 0.74% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.553 | 9.321 | 20.787 | 90.00 | 98.90 | 90.00 | -988.151 eV | 1.98% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.246 | 9.244 | 21.597 | 90.00 | 95.71 | 90.00 | -136488.620 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.455 | 9.521 | 21.196 | 90.00 | 96.73 | 90.00 | -984.092 eV | 1.14% | 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.