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) | 6.620 | 17.610 | 9.356 | 90.00 | 126.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.059 | 18.334 | 9.156 | 90.00 | 125.61 | 90.00 | -562.738 eV | 2.49% | Download CIF |
| MACE-OFF | P21/c (14) | 6.671 | 17.588 | 9.855 | 90.00 | 128.88 | 90.00 | -85638.059 kJ/mol | 1.31% | Download CIF |
| UMA Best | P21/c (14) | 6.718 | 17.944 | 9.486 | 90.00 | 126.30 | 90.00 | -563.650 eV | 0.82% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.030 | 18.452 | 9.163 | 90.00 | 125.75 | 90.00 | -562.743 eV | 2.65% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.666 | 17.595 | 9.861 | 90.00 | 128.88 | 90.00 | -85638.059 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.684 | 18.121 | 9.497 | 90.00 | 125.95 | 90.00 | -563.575 eV | 0.90% | 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.