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 | P-1 (2) | 9.891 | 10.248 | 10.301 | 90.26 | 112.28 | 98.61 | - | - | Download CIF |
| MACE | P-1 (2) | 9.653 | 9.988 | 10.244 | 91.70 | 111.98 | 97.82 | -612.708 eV | 1.15% | Download CIF |
| MACE-OFF | P-1 (2) | 9.780 | 10.078 | 10.081 | 90.49 | 112.23 | 98.75 | -63625.858 kJ/mol | 0.86% | Download CIF |
| UMA Best | P-1 (2) | 9.879 | 10.226 | 10.278 | 90.28 | 112.24 | 98.61 | -610.537 eV | 0.10% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.647 | 9.704 | 10.408 | 90.80 | 110.37 | 102.91 | -612.641 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.562 | 9.654 | 10.420 | 91.08 | 108.61 | 103.47 | -63625.819 kJ/mol | 2.58% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.622 | 9.828 | 10.538 | 90.72 | 109.09 | 103.23 | -610.472 eV | 2.29% | 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.