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) | 15.010 | 17.081 | 7.112 | 90.00 | 101.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.020 | 16.862 | 7.126 | 90.00 | 102.93 | 90.00 | -1274.047 eV | 0.34% | Download CIF |
| MACE-OFF | P21/c (14) | 14.816 | 16.503 | 7.156 | 90.00 | 101.77 | 90.00 | -129267.474 kJ/mol | 0.90% | Download CIF |
| UMA Best | P21/c (14) | 15.072 | 17.117 | 7.148 | 90.00 | 102.22 | 90.00 | -1269.430 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.942 | 16.530 | 7.331 | 90.00 | 101.25 | 90.00 | -1273.684 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.771 | 16.324 | 7.169 | 90.00 | 100.51 | 90.00 | -129267.471 kJ/mol | 1.27% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.986 | 16.781 | 7.318 | 90.00 | 101.42 | 90.00 | -1269.348 eV | 0.86% | 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.