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) | 31.000 | 5.594 | 18.643 | 90.00 | 98.72 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.366 | 5.161 | 18.634 | 90.00 | 97.71 | 90.00 | -2140.209 eV | 1.59% | Download CIF |
| MACE-OFF | C2/c (15) | 31.591 | 5.093 | 16.973 | 90.00 | 91.91 | 90.00 | -230542.495 kJ/mol | 3.93% | Download CIF |
| UMA Best | C2/c (15) | 31.019 | 5.580 | 18.318 | 90.00 | 99.15 | 90.00 | -2133.049 eV | 0.38% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.365 | 5.164 | 18.630 | 90.00 | 97.75 | 90.00 | -2140.201 eV | 1.58% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 30.538 | 5.601 | 17.593 | 90.00 | 102.07 | 90.00 | -232832.562 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | C2/c (15) | 30.843 | 5.609 | 18.225 | 90.00 | 100.04 | 90.00 | -2133.028 eV | 0.63% | 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.