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) | 9.396 | 5.708 | 24.892 | 90.00 | 96.89 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.032 | 5.411 | 24.924 | 90.00 | 94.57 | 90.00 | -916.998 eV | 2.23% | Download CIF |
| MACE-OFF | P21/c (14) | 9.386 | 5.616 | 24.515 | 90.00 | 97.92 | 90.00 | -109599.212 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 9.511 | 5.679 | 25.121 | 90.00 | 95.44 | 90.00 | -915.329 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.364 | 5.090 | 24.665 | 90.00 | 94.13 | 90.00 | -917.397 eV | 5.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.748 | 5.571 | 23.540 | 90.00 | 100.27 | 90.00 | -109599.261 kJ/mol | 2.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.576 | 5.681 | 25.060 | 90.00 | 95.64 | 90.00 | -915.322 eV | 0.63% | 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.