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 (4) | 6.200 | 10.632 | 15.895 | 90.00 | 97.14 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.194 | 10.036 | 15.605 | 90.00 | 98.25 | 90.00 | -718.949 eV | 1.36% | Download CIF |
| MACE-OFF | P21 (4) | 5.985 | 10.401 | 15.732 | 90.00 | 96.27 | 90.00 | -69932.649 kJ/mol | 1.19% | Download CIF |
| UMA Best | P21 (4) | 6.113 | 10.561 | 15.858 | 90.00 | 97.26 | 90.00 | -715.571 eV | 0.39% | Download CIF |
| GAFF+MACE | P21 (4) | 6.106 | 10.318 | 15.427 | 90.00 | 95.42 | 90.00 | -718.871 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.984 | 10.621 | 15.539 | 90.00 | 95.15 | 90.00 | -69932.617 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21 (4) | 6.071 | 10.804 | 15.546 | 90.00 | 95.79 | 90.00 | -715.562 eV | 1.11% | 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.