diff --git a/matbench_discovery/__init__.py b/matbench_discovery/__init__.py index 4a73a0c3..9e82b095 100644 --- a/matbench_discovery/__init__.py +++ b/matbench_discovery/__init__.py @@ -48,6 +48,7 @@ stress_col = "stress" stress_trace_col = "stress_trace" n_sites_col = "n_sites" +entry_col = "computed_structure_entry" # load figshare 1.0.0 with open(f"{FIGSHARE}/1.0.0.json") as file: diff --git a/matbench_discovery/energy.py b/matbench_discovery/energy.py index 8abce936..c6b5570b 100644 --- a/matbench_discovery/energy.py +++ b/matbench_discovery/energy.py @@ -114,6 +114,6 @@ def get_e_form_per_atom( if isinstance(ref_entry, dict): e_refs[key] = PDEntry.from_dict(ref_entry) - form_energy = energy - sum(comp[el] * e_refs[str(el)] for el in comp) + e_form = energy - sum(comp[el] * e_refs[str(el)] for el in comp) - return form_energy / comp.num_atoms + return e_form / comp.num_atoms diff --git a/matbench_discovery/preds.py b/matbench_discovery/preds.py index 81a19b65..db0d4482 100644 --- a/matbench_discovery/preds.py +++ b/matbench_discovery/preds.py @@ -53,7 +53,7 @@ class PredFiles(Files): cgcnn_p = "cgcnn/2023-02-05-cgcnn-perturb=5-wbm-IS2RE.csv.gz" # original M3GNet straight from publication, not re-trained - m3gnet = "m3gnet/2022-10-31-m3gnet-wbm-IS2RE.csv.gz" + m3gnet = "m3gnet/2023-12-28-m3gnet-wbm-IS2RE.csv.gz" # m3gnet_direct = "m3gnet/2023-05-30-m3gnet-direct-wbm-IS2RE.csv.gz" # m3gnet_ms = "m3gnet/2023-06-01-m3gnet-manual-sampling-wbm-IS2RE.csv.gz" diff --git a/models/m3gnet/2023-12-28-m3gnet-wbm-IS2RE.csv.gz b/models/m3gnet/2023-12-28-m3gnet-wbm-IS2RE.csv.gz new file mode 100644 index 00000000..6fc1888f Binary files /dev/null and b/models/m3gnet/2023-12-28-m3gnet-wbm-IS2RE.csv.gz differ diff --git a/models/m3gnet/join_m3gnet_results.py b/models/m3gnet/join_m3gnet_results.py index 6ee499f5..7a1d48d9 100644 --- a/models/m3gnet/join_m3gnet_results.py +++ b/models/m3gnet/join_m3gnet_results.py @@ -16,7 +16,8 @@ from pymatgen.entries.computed_entries import ComputedStructureEntry from tqdm import tqdm -from matbench_discovery.data import DATA_FILES, as_dict_handler, id_col +from matbench_discovery import entry_col, id_col +from matbench_discovery.data import DATA_FILES, as_dict_handler from matbench_discovery.energy import get_e_form_per_atom __author__ = "Janosh Riebesell" @@ -26,12 +27,11 @@ # %% module_dir = os.path.dirname(__file__) task_type = "IS2RE" -date = "2023-05-30" +date = "2023-12-28" # direct: cluster sampling, ms: manual sampling -model_type: Literal["orig", "direct", "ms"] = "ms" +model_type: Literal["orig", "direct", "ms"] = "orig" glob_pattern = f"{date}-m3gnet-{model_type}-wbm-{task_type}/*.json.gz" file_paths = sorted(glob(f"{module_dir}/{glob_pattern}")) -struct_col = "m3gnet_structure" print(f"Found {len(file_paths):,} files for {glob_pattern = }") # prevent accidental overwrites @@ -52,7 +52,6 @@ # %% df_cse = pd.read_json(DATA_FILES.wbm_computed_structure_entries).set_index(id_col) -entry_col = "computed_structure_entry" df_cse[entry_col] = [ ComputedStructureEntry.from_dict(dct) for dct in tqdm(df_cse.computed_structure_entry) @@ -62,9 +61,12 @@ # %% transfer M3GNet energies and relaxed structures WBM CSEs since MP2020 energy # corrections applied below are structure-dependent (for oxides and sulfides) cse: ComputedStructureEntry -for row in tqdm(df_m3gnet.itertuples(), total=len(df_m3gnet)): - mat_id, struct_dict, m3gnet_energy, *_ = row - mlip_struct = Structure.from_dict(struct_dict) +e_col = "m3gnet_orig_energy" +struct_col = "m3gnet_orig_structure" + +for mat_id in tqdm(df_m3gnet.index): + m3gnet_energy = df_m3gnet.loc[mat_id, e_col] + mlip_struct = Structure.from_dict(df_m3gnet.loc[mat_id, struct_col]) df_m3gnet.at[mat_id, struct_col] = mlip_struct # noqa: PD008 cse = df_cse.loc[mat_id, entry_col] cse._energy = m3gnet_energy # cse._energy is the uncorrected energy # noqa: SLF001 diff --git a/models/m3gnet/test_m3gnet.py b/models/m3gnet/test_m3gnet.py index fd54117f..6a34032c 100644 --- a/models/m3gnet/test_m3gnet.py +++ b/models/m3gnet/test_m3gnet.py @@ -33,6 +33,7 @@ model_type: Literal["orig", "direct", "manual-sampling"] = "orig" # set large job array size for smaller data splits and faster testing/debugging slurm_array_task_count = 50 +record_traj = False job_name = f"m3gnet-{model_type}-wbm-{task_type}" out_dir = os.getenv("SBATCH_OUTPUT", f"{module_dir}/{today}-{job_name}") @@ -94,6 +95,7 @@ model_type=model_type, out_path=out_path, job_name=job_name, + record_traj=record_traj, ) run_name = f"{job_name}-{slurm_array_task_id}" @@ -112,12 +114,15 @@ if material_id in relax_results: continue try: - relax_result = m3gnet.relax(structures[material_id]) + result = m3gnet.relax(structures[material_id]) relax_results[material_id] = { - f"m3gnet_{model_type}_structure": relax_result["final_structure"], - f"m3gnet_{model_type}_trajectory": relax_result["trajectory"].__dict__, - e_pred_col: relax_result["trajectory"].energies[-1], + f"m3gnet_{model_type}_structure": result["final_structure"], + e_pred_col: result["trajectory"].energies[-1], } + if record_traj: + relax_results[f"m3gnet_{model_type}_trajectory"] = result[ + "trajectory" + ].__dict__ except Exception as exc: print(f"Failed to relax {material_id}: {exc!r}") diff --git a/models/mace/join_mace_results.py b/models/mace/join_mace_results.py index 2498068a..3189fb4b 100644 --- a/models/mace/join_mace_results.py +++ b/models/mace/join_mace_results.py @@ -16,7 +16,7 @@ from pymatviz import density_scatter from tqdm import tqdm -from matbench_discovery import formula_col, id_col +from matbench_discovery import entry_col, formula_col, id_col from matbench_discovery.data import DATA_FILES, as_dict_handler, df_wbm from matbench_discovery.energy import get_e_form_per_atom from matbench_discovery.preds import e_form_col @@ -52,7 +52,6 @@ # %% df_cse = pd.read_json(DATA_FILES.wbm_computed_structure_entries).set_index(id_col) -entry_col = "computed_structure_entry" df_cse[entry_col] = [ ComputedStructureEntry.from_dict(dct) for dct in tqdm(df_cse.computed_structure_entry) diff --git a/scripts/model_figs/rolling_mae_vs_hull_dist_wbm_batches.py b/scripts/model_figs/rolling_mae_vs_hull_dist_wbm_batches.py index b47d21d3..8fb7176e 100644 --- a/scripts/model_figs/rolling_mae_vs_hull_dist_wbm_batches.py +++ b/scripts/model_figs/rolling_mae_vs_hull_dist_wbm_batches.py @@ -8,13 +8,8 @@ from matbench_discovery import PDF_FIGS, SITE_FIGS, today from matbench_discovery.plots import plt, rolling_mae_vs_hull_dist -from matbench_discovery.preds import ( - df_each_pred, - df_preds, - e_form_col, - each_true_col, - models, -) +from matbench_discovery.preds import df_each_pred, df_preds, e_form_col, each_true_col +from matbench_discovery.preds import models as all_models __author__ = "Rhys Goodall, Janosh Riebesell" __date__ = "2022-06-18" @@ -22,7 +17,7 @@ batch_col = "batch_idx" df_each_pred[batch_col] = "Batch " + df_each_pred.index.str.split("-").str[1] df_err, df_std = None, None # variables to cache rolling MAE and std -models = globals().get("models", models) +models = globals().get("models", all_models) # %% matplotlib version diff --git a/scripts/model_figs/__init__.py b/scripts/model_figs/run_all.py similarity index 100% rename from scripts/model_figs/__init__.py rename to scripts/model_figs/run_all.py diff --git a/site/src/figs/bar-element-counts-mp+wbm-normalized=False.svelte b/site/src/figs/bar-element-counts-mp+wbm-normalized=False.svelte index 0cb1d4e4..55617797 100644 --- a/site/src/figs/bar-element-counts-mp+wbm-normalized=False.svelte +++ b/site/src/figs/bar-element-counts-mp+wbm-normalized=False.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/box-hull-dist-errors.svelte b/site/src/figs/box-hull-dist-errors.svelte index ee911863..cd9dc758 100644 --- a/site/src/figs/box-hull-dist-errors.svelte +++ b/site/src/figs/box-hull-dist-errors.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/cumulative-mae.svelte b/site/src/figs/cumulative-mae.svelte index 0ada563b..dd4c042d 100644 --- a/site/src/figs/cumulative-mae.svelte +++ b/site/src/figs/cumulative-mae.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/cumulative-precision-recall.svelte b/site/src/figs/cumulative-precision-recall.svelte index bb345406..dbc6c26c 100644 --- a/site/src/figs/cumulative-precision-recall.svelte +++ b/site/src/figs/cumulative-precision-recall.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/each-error-vs-least-prevalent-element-in-struct.svelte b/site/src/figs/each-error-vs-least-prevalent-element-in-struct.svelte index 30a48df1..749731dd 100644 --- a/site/src/figs/each-error-vs-least-prevalent-element-in-struct.svelte +++ b/site/src/figs/each-error-vs-least-prevalent-element-in-struct.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/metrics-table-first-10k.svelte b/site/src/figs/metrics-table-first-10k.svelte index 0939fe34..99a58d36 100644 --- a/site/src/figs/metrics-table-first-10k.svelte +++ b/site/src/figs/metrics-table-first-10k.svelte @@ -30,11 +30,11 @@ background-color: #dde318; color: #000000; } -#T__row1_col1, #T__row2_col6 { +#T__row1_col1 { background-color: #c0df25; color: #000000; } -#T__row1_col2, #T__row1_col4 { +#T__row1_col2, #T__row1_col4, #T__row2_col6 { background-color: #bddf26; color: #000000; } @@ -51,10 +51,14 @@ color: #f1f1f1; } #T__row2_col0 { - background-color: #d2e21b; + background-color: #d5e21a; color: #000000; } -#T__row2_col1, #T__row2_col2 { +#T__row2_col1 { + background-color: #b2dd2d; + color: #000000; +} +#T__row2_col2 { background-color: #b0dd2f; color: #000000; } @@ -63,11 +67,11 @@ color: #000000; } #T__row2_col4 { - background-color: #addc30; + background-color: #a8db34; color: #000000; } #T__row2_col5 { - background-color: #95d840; + background-color: #93d741; color: #000000; } #T__row3_col0 { diff --git a/site/src/figs/metrics-table.svelte b/site/src/figs/metrics-table.svelte index ec64c8ca..c449b8f1 100644 --- a/site/src/figs/metrics-table.svelte +++ b/site/src/figs/metrics-table.svelte @@ -22,19 +22,23 @@ font-weight: normal; padding: 3pt; } -#T__row0_col0, #T__row0_col1, #T__row0_col2, #T__row0_col3, #T__row0_col4, #T__row0_col5, #T__row0_col6, #T__row1_col7, #T__row1_col8 { +#T__row0_col0, #T__row0_col1, #T__row0_col2, #T__row0_col3, #T__row0_col5, #T__row0_col6, #T__row1_col7, #T__row1_col8, #T__row2_col4 { background-color: #fde725; color: #000000; } +#T__row0_col4 { + background-color: #f6e620; + color: #000000; +} #T__row0_col7 { background-color: #f1e51d; color: #000000; } -#T__row0_col8, #T__row2_col4 { +#T__row0_col8 { background-color: #f4e61e; color: #000000; } -#T__row1_col0 { +#T__row1_col0, #T__row2_col7 { background-color: #b2dd2d; color: #000000; } @@ -50,8 +54,8 @@ background-color: #a5db36; color: #000000; } -#T__row1_col4 { - background-color: #cde11d; +#T__row1_col4, #T__row8_col4 { + background-color: #c5e021; color: #000000; } #T__row1_col5 { @@ -62,36 +66,32 @@ background-color: #d2e21b; color: #000000; } -#T__row2_col0, #T__row6_col4 { - background-color: #7ad151; +#T__row2_col0 { + background-color: #7fd34e; color: #000000; } #T__row2_col1 { - background-color: #37b878; + background-color: #32b67a; color: #f1f1f1; } #T__row2_col2 { background-color: #3fbc73; color: #f1f1f1; } -#T__row2_col3, #T__row4_col1, #T__row5_col2 { - background-color: #3bbb75; +#T__row2_col3 { + background-color: #3aba76; color: #f1f1f1; } #T__row2_col5 { - background-color: #2cb17e; + background-color: #26ad81; color: #f1f1f1; } #T__row2_col6, #T__row3_col2 { background-color: #7cd250; color: #000000; } -#T__row2_col7 { - background-color: #bddf26; - color: #000000; -} #T__row2_col8 { - background-color: #d5e21a; + background-color: #cde11d; color: #000000; } #T__row3_col0 { @@ -103,7 +103,7 @@ color: #000000; } #T__row3_col4 { - background-color: #63cb5f; + background-color: #5ec962; color: #000000; } #T__row3_col5 { @@ -126,6 +126,10 @@ background-color: #38b977; color: #f1f1f1; } +#T__row4_col1, #T__row5_col2 { + background-color: #3bbb75; + color: #f1f1f1; +} #T__row4_col2 { background-color: #4ac16d; color: #000000; @@ -135,7 +139,7 @@ color: #000000; } #T__row4_col4 { - background-color: #27ad81; + background-color: #25ac82; color: #f1f1f1; } #T__row4_col5 { @@ -167,7 +171,7 @@ color: #f1f1f1; } #T__row5_col4 { - background-color: #2eb37c; + background-color: #2cb17e; color: #f1f1f1; } #T__row5_col6 { @@ -186,6 +190,10 @@ background-color: #1fa188; color: #f1f1f1; } +#T__row6_col4 { + background-color: #73d056; + color: #000000; +} #T__row6_col5 { background-color: #24aa83; color: #f1f1f1; @@ -219,7 +227,7 @@ color: #f1f1f1; } #T__row7_col4 { - background-color: #95d840; + background-color: #8ed645; color: #000000; } #T__row7_col5 { @@ -254,15 +262,11 @@ background-color: #482374; color: #f1f1f1; } -#T__row8_col4 { - background-color: #cae11f; - color: #000000; -} #T__row8_col6 { background-color: #33628d; color: #f1f1f1; } -#T__row8_col7, #T__row9_col4 { +#T__row8_col7 { background-color: #20928c; color: #f1f1f1; } @@ -282,6 +286,10 @@ background-color: #3e4989; color: #f1f1f1; } +#T__row9_col4 { + background-color: #21918c; + color: #f1f1f1; +} #T__row9_col5 { background-color: #482979; color: #f1f1f1; @@ -371,15 +379,15 @@ M3GNet - 0.57 - 2.67 + 0.58 + 2.65 0.45 0.80 - 0.77 - 0.81 + 0.79 + 0.80 0.07 - 0.11 - 0.60 + 0.12 + 0.58 188.3K (62.8K) UIP-GNN diff --git a/site/src/figs/model-run-times-bar.svelte b/site/src/figs/model-run-times-bar.svelte index d44c6fda..476f7e19 100644 --- a/site/src/figs/model-run-times-bar.svelte +++ b/site/src/figs/model-run-times-bar.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/roc-models-all-in-one.svelte b/site/src/figs/roc-models-all-in-one.svelte index 33efb682..22f79a49 100644 --- a/site/src/figs/roc-models-all-in-one.svelte +++ b/site/src/figs/roc-models-all-in-one.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/rolling-mae-vs-hull-dist-models.svelte b/site/src/figs/rolling-mae-vs-hull-dist-models.svelte index c68f00cf..2b56317c 100644 --- a/site/src/figs/rolling-mae-vs-hull-dist-models.svelte +++ b/site/src/figs/rolling-mae-vs-hull-dist-models.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/figs/rolling-mae-vs-hull-dist-wbm-batches-m3gnet.svelte b/site/src/figs/rolling-mae-vs-hull-dist-wbm-batches-m3gnet.svelte index bf110c36..0d2801ba 100644 --- a/site/src/figs/rolling-mae-vs-hull-dist-wbm-batches-m3gnet.svelte +++ b/site/src/figs/rolling-mae-vs-hull-dist-wbm-batches-m3gnet.svelte @@ -1 +1 @@ -
+
diff --git a/site/src/routes/models/model-stats-10k.json b/site/src/routes/models/model-stats-10k.json index 97d612c2..effde10d 100644 --- a/site/src/routes/models/model-stats-10k.json +++ b/site/src/routes/models/model-stats-10k.json @@ -1 +1 @@ -{"MACE":{"F1":0.67,"DAF":3.5,"Precision":0.58,"Recall":0.78,"Accuracy":0.87,"TPR":0.78,"FPR":0.12,"TNR":0.88,"FNR":0.22,"TP":33428.0,"FP":23943.0,"TN":182497.0,"FN":9360.0,"MAE":0.06,"RMSE":0.1,"R2":0.66,"Train Run Time (h)":null,"Train GPU":null,"Train CPU":null,"Train Slurm Jobs":null,"Test Run Time (h)":111.9,"Test GPU":4.0,"Test CPU":64.0,"Test Slurm Jobs":100.0,"Run Time (h)":111.9,"missing_preds":7735,"missing_percent":"3.01%"},"CHGNet":{"F1":0.61,"DAF":3.04,"Precision":0.52,"Recall":0.74,"Accuracy":0.84,"TPR":0.74,"FPR":0.14,"TNR":0.86,"FNR":0.26,"TP":32642.0,"FP":29980.0,"TN":182891.0,"FN":11450.0,"MAE":0.06,"RMSE":0.1,"R2":0.68,"Train Run Time (h)":null,"Train GPU":null,"Train CPU":null,"Train Slurm Jobs":null,"Test Run Time (h)":142.48,"Test GPU":1.0,"Test CPU":128.0,"Test Slurm Jobs":100.0,"Run Time (h)":142.48,"missing_preds":0,"missing_percent":"0.00%"},"M3GNet":{"F1":0.57,"DAF":2.67,"Precision":0.45,"Recall":0.77,"Accuracy":0.8,"TPR":0.77,"FPR":0.19,"TNR":0.81,"FNR":0.23,"TP":33673.0,"FP":40425.0,"TN":170274.0,"FN":10022.0,"MAE":0.07,"RMSE":0.11,"R2":0.6,"Train Run Time (h)":null,"Train GPU":null,"Train CPU":null,"Train Slurm Jobs":null,"Test Run Time (h)":83.65,"Test GPU":0.0,"Test CPU":76.0,"Test Slurm Jobs":99.0,"Run Time (h)":83.65,"missing_preds":2569,"missing_percent":"1.00%"},"ALIGNN":{"F1":0.56,"DAF":2.92,"Precision":0.5,"Recall":0.65,"Accuracy":0.83,"TPR":0.65,"FPR":0.13,"TNR":0.87,"FNR":0.35,"TP":28598.0,"FP":28465.0,"TN":184406.0,"FN":15494.0,"MAE":0.09,"RMSE":0.15,"R2":0.27,"Train Run Time (h)":null,"Train GPU":null,"Train CPU":null,"Train Slurm Jobs":null,"Test Run Time (h)":null,"Test GPU":null,"Test CPU":null,"Test Slurm Jobs":null,"Run Time 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