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) | 11.475 | 5.641 | 19.150 | 90.00 | 98.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.381 | 5.551 | 19.144 | 90.00 | 99.89 | 90.00 | -844.630 eV | 0.54% | Download CIF |
| MACE-OFF | P21/c (14) | 11.132 | 5.642 | 19.214 | 90.00 | 98.32 | 90.00 | -101714.766 kJ/mol | 0.57% | Download CIF |
| UMA Best | P21/c (14) | 11.523 | 5.639 | 19.238 | 90.00 | 98.75 | 90.00 | -840.434 eV | 0.18% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.322 | 5.607 | 19.100 | 90.00 | 100.63 | 90.00 | -844.632 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.568 | 5.977 | 19.545 | 90.00 | 100.52 | 90.00 | -101714.722 kJ/mol | 2.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.231 | 5.802 | 19.397 | 90.00 | 100.44 | 90.00 | -840.417 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.