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) | 7.844 | 23.492 | 12.404 | 90.00 | 120.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.260 | 21.609 | 11.730 | 90.00 | 118.90 | 90.00 | -1373.723 eV | 3.30% | Download CIF |
| MACE-OFF | P21/c (14) | 7.644 | 23.094 | 11.987 | 90.00 | 120.50 | 90.00 | -133265.764 kJ/mol | 1.29% | Download CIF |
| UMA Best | P21/c (14) | 7.787 | 23.401 | 12.334 | 90.00 | 120.47 | 90.00 | -1370.168 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.690 | 22.467 | 12.016 | 90.00 | 116.26 | 90.00 | -1373.282 eV | 1.99% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.543 | 22.918 | 12.002 | 90.00 | 115.28 | 90.00 | -133265.453 kJ/mol | 2.09% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.720 | 23.007 | 12.258 | 90.00 | 116.25 | 90.00 | -1370.090 eV | 1.22% | 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.