Experiment/various-relaxations

README.md

@@ -6,6 +6,7 @@ Below, we list the contents of this repository, in roughly the order that a user
 
 | Folder            | Notebook                                | Description |
 | ------------------|-----------------------------------------| ----------- |
+
 | [Examples/System](examples/system/)     | [Get Authentication Params](examples/system/get_authentication_params.ipynb)               | Demonstrates how to programatically find your user ID and access token, which is to [authenticate](https://docs.mat3ra.com/rest-api/authentication/) for many portions of the Mat3ra API.
 | [Examples/Workflow](examples/workflow/) | [Get Workflows](examples/workflow/get_workflows.ipynb)                           | Walks through how to [query](https://docs.mat3ra.com/rest-api/query-structure/) the Mat3ra API to programatically search for workflows. In this example, we search for workflows that calculate the total energy of a material.
 | [Examples/Workflow](examples/workflow/) | [Quantum Espresso Workflow and Job](examples/workflow/qe_scf_calculation.ipynb)  | Create Quantum Espresso workflow starting from QE input file; create and submit job; after the job is finished, download output file, and finally perform postprocessing analysis.

other/materials_designer/BN.json

@@ -0,0 +1 @@
+{"lattice":{"a":2.508995,"b":2.508995,"c":7.71,"alpha":90,"beta":90,"gamma":120,"units":{"length":"angstrom","angle":"degree"},"type":"HEX","vectors":{"a":[2.508995,0,0],"b":[-1.254498,2.172854,0],"c":[0,0,7.71],"alat":1,"units":"angstrom"}},"basis":{"elements":[{"id":0,"value":"B"},{"id":1,"value":"N"}],"coordinates":[{"id":0,"value":[0,0,0]},{"id":1,"value":[0.333333,0.666667,0]}],"units":"crystal","cell":[[2.50899515,0,1.5363164397618668e-16],[-1.2544975749999998,2.1728535378719482,1.5363164397618668e-16],[0,0,7.71]],"constraints":[]},"name":"h-BN (mp-984)","isNonPeriodic":false,"external":{"id":"mp-984","source":"materials project","doi":"10.17188/1281942","url":"https://next-gen.materialsproject.org/materials/mp-984/","origin":true}}

other/materials_designer/Gr.json

@@ -0,0 +1 @@
+{"lattice":{"a":2.467291,"b":2.467291,"c":20,"alpha":90,"beta":90,"gamma":120,"units":{"length":"angstrom","angle":"degree"},"type":"HEX","vectors":{"a":[2.467291,0,0],"b":[-1.233645,2.136737,0],"c":[0,0,20],"alat":1,"units":"angstrom"}},"basis":{"elements":[{"id":0,"value":"C"},{"id":1,"value":"C"}],"coordinates":[{"id":0,"value":[0,0,0]},{"id":1,"value":[0.333333,0.666667,0]}],"units":"crystal","cell":[[2.467291,0,1.5107800128575361e-16],[-1.2336454999999997,2.1367366845287115,1.5107800128575361e-16],[0,0,20]],"constraints":[]},"name":"Graphene (mp-1040425)","isNonPeriodic":false,"external":{"id":"mp-1040425","source":"materials project","doi":"10.17188/1405723","url":"https://next-gen.materialsproject.org/materials/mp-1040425/","origin":true},"isUpdated":true}

other/materials_designer/Ni.json

@@ -0,0 +1 @@
+{"name":"Ni (mp-23)","basis":{"elements":[{"id":0,"value":"Ni"}],"coordinates":[{"id":0,"value":[0,0,0]}],"units":"crystal","cell":[[2.130422493309719,0,1.2300000000000002],[0.7101408311032398,2.008581589082206,1.2300000000000002],[0,0,2.46]],"constraints":[{"id":0,"value":[true,true,true]}]},"lattice":{"a":2.46,"b":2.46,"c":2.46,"alpha":60,"beta":60,"gamma":60,"units":{"length":"angstrom","angle":"degree"},"type":"FCC","vectors":{"a":[2.130422,0,1.23],"b":[0.7101408,2.008582,1.23],"c":[0,0,2.46],"alat":1,"units":"angstrom"}},"isNonPeriodic":false,"external":{"id":"mp-224","source":"materials project","doi":"10.17188/1199153","url":"https://next-gen.materialsproject.org/materials/mp-23/","origin":true},"isUpdated":true}

other/materials_designer/calculator_pickle.py

@@ -0,0 +1,15 @@
+import matgl
+from matgl.ext.ase import M3GNetCalculator
+from matgl.ext.ase import M3GNetCalculator
+
+import cloudpickle
+
+pot = matgl.load_model("M3GNet-MP-2021.2.8-PES")
+
+# Save the calculator to pickle for use in the Pyodide environment
+calculator = M3GNetCalculator(pot)
+print(calculator)
+
+with open("m3gnet_calculator_3.11_32.pkl", "wb") as f:
+    cloudpickle.dump(calculator, f, protocol=3)
+