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 | Pnma (62) | 21.119 | 6.568 | 8.340 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pnma (62) | 19.776 | 6.616 | 8.207 | 90.00 | 90.00 | 90.00 | -798.752 eV | 1.45% | Download CIF |
| MACE-OFF | Pnma (62) | 20.161 | 6.330 | 8.181 | 90.00 | 90.00 | 90.00 | -93117.259 kJ/mol | 1.68% | Download CIF |
| UMA Best | Pnma (62) | 21.129 | 6.569 | 8.346 | 90.00 | 90.00 | 90.00 | -794.185 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.609 | 19.595 | 10.339 | 90.00 | 127.22 | 90.00 | -798.744 eV | 51.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.306 | 20.173 | 10.296 | 90.00 | 127.50 | 90.00 | -93117.345 kJ/mol | 53.60% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.570 | 20.488 | 10.706 | 90.00 | 127.68 | 90.00 | -794.086 eV | 55.02% | 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.