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) | 6.856 | 12.836 | 20.952 | 90.00 | 102.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.831 | 12.759 | 20.787 | 90.00 | 103.22 | 90.00 | -1260.550 eV | 0.32% | Download CIF |
| MACE-OFF | P21/c (14) | 6.666 | 12.573 | 20.461 | 90.00 | 101.96 | 90.00 | -139640.685 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 6.857 | 12.839 | 20.956 | 90.00 | 102.93 | 90.00 | -1252.558 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.812 | 12.675 | 20.781 | 90.00 | 103.36 | 90.00 | -1260.535 eV | 0.49% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.633 | 12.215 | 20.956 | 90.00 | 101.88 | 90.00 | -139640.683 kJ/mol | 1.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.809 | 12.372 | 21.513 | 90.00 | 102.95 | 90.00 | -1252.515 eV | 1.16% | 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.