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) | 11.360 | 5.369 | 22.880 | 90.00 | 100.05 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.058 | 5.439 | 22.189 | 90.00 | 96.06 | 90.00 | -965.817 eV | 1.53% | Download CIF |
| MACE-OFF | P21/c (14) | 10.995 | 5.122 | 22.573 | 90.00 | 99.53 | 90.00 | -102238.299 kJ/mol | 1.57% | Download CIF |
| UMA Best | P21/c (14) | 11.360 | 5.368 | 22.882 | 90.00 | 100.04 | 90.00 | -961.040 eV | 0.00% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.022 | 5.444 | 22.296 | 90.00 | 95.23 | 90.00 | -965.744 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.940 | 5.040 | 23.148 | 90.00 | 98.59 | 90.00 | -102238.273 kJ/mol | 1.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.247 | 5.248 | 23.386 | 90.00 | 96.54 | 90.00 | -960.964 eV | 1.23% | 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.