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 | P21/c (14) | 8.364 | 11.668 | 16.691 | 90.00 | 109.38 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.240 | 11.178 | 16.307 | 90.00 | 107.75 | 90.00 | -1005.955 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 8.239 | 11.365 | 16.436 | 90.00 | 108.90 | 90.00 | -108256.122 kJ/mol | 0.98% | Download CIF |
| UMA Best | P21/c (14) | 8.296 | 11.542 | 16.517 | 90.00 | 108.93 | 90.00 | -999.810 eV | 0.53% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.203 | 11.168 | 16.320 | 90.00 | 108.04 | 90.00 | -1005.952 eV | 1.53% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.234 | 11.246 | 16.378 | 90.00 | 108.73 | 90.00 | -108256.093 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.302 | 11.496 | 16.490 | 90.00 | 109.01 | 90.00 | -999.774 eV | 0.60% | 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.