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) | 23.733 | 4.630 | 19.061 | 90.00 | 122.92 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.773 | 4.390 | 20.020 | 90.00 | 124.08 | 90.00 | -1144.945 eV | 2.48% | Download CIF |
| MACE-OFF | C2/c (15) | 23.411 | 4.477 | 18.195 | 90.00 | 123.48 | 90.00 | -153207.523 kJ/mol | 1.59% | Download CIF |
| UMA | C2/c (15) | 23.664 | 4.611 | 18.995 | 90.00 | 122.97 | 90.00 | -1141.683 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 23.254 | 4.522 | 19.468 | 90.00 | 123.88 | 90.00 | -1144.463 eV | 1.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 23.364 | 4.493 | 18.139 | 90.00 | 123.42 | 90.00 | -153207.524 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 23.657 | 4.613 | 19.000 | 90.00 | 122.99 | 90.00 | -1141.681 eV | 0.17% | 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.