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) | 6.625 | 26.395 | 6.575 | 90.00 | 119.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.319 | 27.578 | 6.736 | 90.00 | 120.05 | 90.00 | -602.097 eV | 1.98% | Download CIF |
| MACE-OFF | P21/c (14) | 6.439 | 26.274 | 6.549 | 90.00 | 119.17 | 90.00 | -113674.383 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 6.681 | 26.662 | 6.606 | 90.00 | 119.56 | 90.00 | -607.101 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.188 | 28.474 | 6.612 | 90.00 | 118.80 | 90.00 | -602.097 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.109 | 26.107 | 6.506 | 90.00 | 104.43 | 90.00 | -113674.150 kJ/mol | 3.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.546 | 27.395 | 6.543 | 90.00 | 117.95 | 90.00 | -607.061 eV | 1.06% | 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.