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) | 12.540 | 9.107 | 20.317 | 90.00 | 111.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.394 | 8.816 | 19.988 | 90.00 | 112.84 | 90.00 | -1391.747 eV | 1.13% | Download CIF |
| MACE-OFF | P21/c (14) | 12.249 | 9.007 | 20.167 | 90.00 | 111.25 | 90.00 | -150071.025 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 12.480 | 9.077 | 20.291 | 90.00 | 111.42 | 90.00 | -1386.518 eV | 0.16% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.038 | 8.759 | 19.796 | 90.00 | 115.20 | 90.00 | -1392.735 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.047 | 8.888 | 20.140 | 90.00 | 111.73 | 90.00 | -150071.216 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.384 | 9.041 | 20.238 | 90.00 | 111.11 | 90.00 | -1386.579 eV | 0.42% | 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.