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 | C2/c (15) | 25.634 | 6.951 | 17.656 | 90.00 | 117.40 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 24.872 | 6.609 | 16.882 | 90.00 | 118.58 | 90.00 | -1845.403 eV | 2.16% | Download CIF |
| MACE-OFF | C2/c (15) | 24.696 | 6.842 | 17.261 | 90.00 | 117.80 | 90.00 | -214908.347 kJ/mol | 1.28% | Download CIF |
| UMA Best | C2/c (15) | 25.621 | 6.951 | 17.647 | 90.00 | 117.42 | 90.00 | -1836.391 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 24.968 | 6.598 | 16.849 | 90.00 | 118.75 | 90.00 | -1845.405 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.116 | 6.743 | 17.050 | 90.00 | 116.48 | 90.00 | -214908.290 kJ/mol | 1.49% | Download CIF |
| GAFF+UMA | C2/c (15) | 27.948 | 6.389 | 17.342 | 90.00 | 117.45 | 90.00 | -1835.076 eV | 3.15% | 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.