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) | 8.126 | 16.903 | 16.423 | 90.00 | 107.06 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.929 | 16.672 | 15.919 | 90.00 | 106.60 | 90.00 | -1395.873 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 7.576 | 16.442 | 16.070 | 90.00 | 105.56 | 90.00 | -151204.115 kJ/mol | 2.08% | Download CIF |
| UMA Best | P21/c (14) | 7.891 | 16.811 | 16.414 | 90.00 | 106.70 | 90.00 | -1388.235 eV | 0.61% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.064 | 15.898 | 16.054 | 90.00 | 99.24 | 90.00 | -1395.090 eV | 2.22% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.116 | 15.319 | 16.335 | 90.00 | 101.75 | 90.00 | -151202.993 kJ/mol | 2.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.102 | 15.968 | 16.400 | 90.00 | 102.19 | 90.00 | -1387.289 eV | 1.45% | 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.