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 | Pmn21 (31) | 15.272 | 6.538 | 5.690 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pmn21 (31) | 15.151 | 6.145 | 5.532 | 90.00 | 90.00 | 90.00 | -368.770 eV | 1.60% | Download CIF |
| MACE-OFF | Pmn21 (31) | 14.987 | 6.334 | 5.496 | 90.00 | 90.00 | 90.00 | -43559.141 kJ/mol | 1.40% | Download CIF |
| UMA Best | Pmn21 (31) | 15.248 | 6.512 | 5.670 | 90.00 | 90.00 | 90.00 | -367.680 eV | 0.15% | Download CIF |
| GAFF+MACE | Pmn21 (31) | 14.888 | 6.211 | 5.602 | 90.00 | 90.00 | 90.00 | -368.677 eV | 1.51% | Download CIF |
| GAFF+MACE-OFF | Pmn21 (31) | 14.892 | 6.376 | 5.541 | 90.00 | 90.00 | 90.00 | -43559.114 kJ/mol | 1.26% | Download CIF |
| GAFF+UMA | Pmn21 (31) | 15.040 | 6.532 | 5.721 | 90.00 | 90.00 | 90.00 | -367.668 eV | 0.36% | 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.