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) | 12.026 | 12.202 | 10.634 | 90.00 | 100.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.567 | 11.600 | 10.771 | 90.00 | 100.66 | 90.00 | -1051.604 eV | 1.69% | Download CIF |
| MACE-OFF | P21/c (14) | 11.870 | 12.080 | 10.640 | 90.00 | 101.21 | 90.00 | -140303.227 kJ/mol | 0.46% | Download CIF |
| UMA | P21/c (14) | 12.022 | 12.251 | 10.588 | 90.00 | 100.50 | 90.00 | -1041.713 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.457 | 12.066 | 10.088 | 90.00 | 97.01 | 90.00 | -1051.467 eV | 2.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.822 | 12.074 | 10.584 | 90.00 | 100.09 | 90.00 | -140303.271 kJ/mol | 0.57% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.986 | 12.179 | 10.630 | 90.00 | 100.01 | 90.00 | -1041.615 eV | 0.14% | 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.