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) | 6.157 | 5.077 | 30.628 | 90.00 | 94.50 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.987 | 5.032 | 29.369 | 90.00 | 91.71 | 90.00 | -638.153 eV | 1.55% | Download CIF |
| MACE-OFF | P21/c (14) | 6.092 | 5.046 | 28.614 | 90.00 | 94.57 | 90.00 | -70533.611 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 6.110 | 5.046 | 30.296 | 90.00 | 94.13 | 90.00 | -636.751 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.570 | 5.592 | 28.726 | 90.00 | 93.53 | 90.00 | -638.246 eV | 4.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.155 | 4.977 | 28.609 | 90.00 | 94.14 | 90.00 | -70533.610 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.175 | 4.997 | 30.081 | 90.00 | 93.41 | 90.00 | -636.717 eV | 0.71% | 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.