The Materials Project¶

About¶

The Materials Project:

Quote

The Materials Project is a multi-institution, multi-national effort to compute the properties of all inorganic materials and provide the data and associated analysis algorithms for every materials researcher free of charge. The ultimate goal of the initiative is to drastically reduce the time needed to invent new materials by focusing costly and time-consuming experiments on compounds that show the most promise computationally.

About this App¶

Simmate's materials_project app...

helps to download Materials Project data & load it into the Simmate database
provides many workflows & error handlers from pymatgen and atomate

NOTE: our Simmate workflows are full reimplementations of Materials Project workflows

Module	CLI	Workflows	Data
`simmate.apps.materials_project`

Installation¶

Add materials_project to the list of installed Simmate apps with:
```
simmate config add materials_project
```
(optional) For Bader workflows, make sure you have the Bader command (from the Henkleman group) installed using one of two options:
- (for beginners) Install Docker-Desktop. Then run the following command:
```
simmate config update "bader.docker.enable=True"
```
- (for experts) Install Bader using offical guides and make sure bader is in the path
(optional) For VASP workflows, make sure you have the vasp_std command installed using one of two options:
- (for beginners) Install Docker-Desktop. Then run the following commands:
```
simmate config update "vasp.docker.enable=True"
simmate config update "vasp.docker.image=example.com:vasp/latest"
```
  Danger
  
  VASP is a commercial software, so we cannot provide Docker images for it. This is why you must provide a private image via image=example.com:vasp/latest.
- (for experts) Install VASP using offical guides and make sure vasp_std is in the path
Add new tables to your database:
```
simmate database update
```
Ensure everything is configured correctly:
```
simmate config test materials_project
```

Download all Materials Project datasets:

simmate database download materials_project

Datasets¶

Dataset	Disk Space	Rows (#)	SQL Table	Python Class
Structures	---	---	`materials_project__structures`	`MatprojStructure`

Tip

Read through our database guide to learn how to work with these datasets

Example

python

from simmate.database import connect
from simmate.apps.materials_project.models import MatprojStructure

mp_sample_data = MatprojStructure.objects.to_dataframe(limit=5_000)

Workflows¶

diffusion.vasp.neb-all-paths-mit
diffusion.vasp.neb-from-endpoints-mit
diffusion.vasp.neb-from-images-mit
diffusion.vasp.neb-from-images-mvl-ci
diffusion.vasp.neb-single-path-mit
dynamics.vasp.matproj
dynamics.vasp.mit
dynamics.vasp.mvl-npt
electronic-structure.vasp.matproj-full
electronic-structure.vasp.matproj-hse-full
population-analysis.vasp-bader.bader-matproj
population-analysis.vasp.elf-matproj
relaxation.vasp.matproj
relaxation.vasp.matproj-hse
relaxation.vasp.matproj-hsesol
relaxation.vasp.matproj-metal
relaxation.vasp.matproj-pbesol
relaxation.vasp.matproj-scan
relaxation.vasp.mit
relaxation.vasp.mvl-grainboundary
relaxation.vasp.mvl-neb-endpoint
relaxation.vasp.mvl-slab
static-energy.vasp.matproj
static-energy.vasp.matproj-hse
static-energy.vasp.matproj-hsesol
static-energy.vasp.matproj-pbesol
static-energy.vasp.matproj-scan
static-energy.vasp.mit
static-energy.vasp.mvl-neb-endpoint
static-energy.vasp.prebadelf-matproj
static-energy.vasp.prebader-matproj

Tip

Read through our workflow guide to learn how to run workflows

Example

python

from simmate.workflows.utilities import get_workflow

workflow_name = "static-energy.vasp.matproj"
workflow = get_workflow(workflow_name)

status = workflow.run(structure="my_example.cif")  # replace with your own file
result = status.result()