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 | Pbcn (60) | 15.691 | 8.509 | 27.905 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pbcn (60) | 15.402 | 8.226 | 28.228 | 90.00 | 90.00 | 90.00 | -2612.043 eV | 1.05% | Download CIF |
| MACE-OFF | Pbcn (60) | 15.602 | 8.461 | 27.808 | 90.00 | 90.00 | 90.00 | -297684.129 kJ/mol | 0.25% | Download CIF |
| UMA Best | Pbcn (60) | 15.693 | 8.511 | 27.912 | 90.00 | 90.00 | 90.00 | -2600.255 eV | 0.01% | Download CIF |
| GAFF+MACE | Pbcn (60) | 15.695 | 8.090 | 28.510 | 90.00 | 90.00 | 90.00 | -2612.234 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | Pbcn (60) | 15.409 | 8.450 | 28.749 | 90.00 | 90.00 | 90.00 | -297683.960 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Pbcn (60) | 15.529 | 8.537 | 28.955 | 90.00 | 90.00 | 90.00 | -2599.639 eV | 0.86% | 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.