QC Ware · Example Payload
Qc Ware Geometry Optimization Request
CompanyQuantum ComputingComputational ChemistryQuantum ChemistryDrug DiscoveryMaterials ScienceScientific ComputingGPU ComputingLife SciencesSimulation
Qc Ware Geometry Optimization Request is an example object payload from QC Ware, with 5 top-level fields. It illustrates the shape of data this provider's APIs accept or return.
Top-level fields
nameversionkindparametersresources
Example Payload
{
"name": "nirmatrelvir_api_go",
"version": "v1",
"kind": "GeometryOptimization",
"parameters": {
"molecule": {
"base64data": "NjcKCkMgICAgICAgIC0zLjYxMzI1ICAgICAgIC0wLjg0MTYwICAgICAgICAwLjE0NDU3CkMgICAgICAgIC0yLjI1Njg4ICAgICAgIC0wLjY0Mzc2ICAgICAgIC0wLjU3NjIwCkYgICAgICAgIC0zLjc5NjEzICAgICAgICAwLjEwNzcwICAgICAgICAxLjExNDQ3CkYgICAgICAgIC0zLjcyMzkxICAgICAgIC0yLjA0NDk2ICAgICAgICAwLjc2MjY2CkYgICAgICAgIC00LjY3NDIwICAgICAgIC0wLjcyMTE5ICAgICAgIC0wLjY5ODk4Ck8gICAgICAgIC0xLjc2OTUzICAgICAgIC0xLjQ1MDA5ICAgICAgIC0xLjM2NzI2Ck4gICAgICAgIC0xLjYyNzkwICAgICAgICAwLjU2Nzk0ICAgICAgIC0wLjI4ODE4CkggICAgICAgIC0yLjA3NDU0ICAgICAgICAxLjE4MTEyICAgICAgICAwLjM4NTc2CkMgICAgICAgIC0wLjM3MzEyICAgICAgICAwLjk2NTgxICAgICAgIC0wLjkyODYzCkMgICAgICAgIC0wLjMzNzYyICAgICAgICAyLjQ5NTg2ICAgICAgIC0xLjI3MDI2CkMgICAgICAgICAwLjkxMDIzICAgICAgICAwLjQwODk4ICAgICAgIC0wLjIzNTc0CkggICAgICAgIC0wLjM2Nzc2ICAgICAgICAwLjQ0MDUyICAgICAgIC0xLjg5NjE0CkMgICAgICAgIC0wLjQ5NjY0ICAgICAgICAzLjQwNDk2ICAgICAgIC0wLjA0MTYyCkMgICAgICAgIC0xLjQ5MDA4ICAgICAgICAyLjgxNTcxICAgICAgIC0yLjI1MjE5CkMgICAgICAgICAwLjk4MjY0ICAgICAgICAyLjg3MjY0ICAgICAgIC0xLjk3NDI0CkggICAgICAgICAxLjgzOTc3ICAgICAgICAyLjc4NjE2ICAgICAgIC0xLjI5Nzk5CkggICAgICAgICAwLjk1OTgyICAgICAgICAzLjkxMDExICAgICAgIC0yLjMyODE2CkggICAgICAgICAxLjE2NTYwICAgICAgICAyLjIzMTk2ICAgICAgIC0yLjg0Mzg5CkggICAgICAgIC0yLjQ3MDIyICAgICAgICAyLjYxOTQwICAgICAgIC0xLjgwNDE3CkggICAgICAgIC0xLjQxMDQ4ICAgICAgICAyLjIxMjg0ICAgICAgIC0zLjE2Mzk5CkggICAgICAgIC0xLjQ3NTExICAgICAgICAzLjg2OTk5ICAgICAgIC0yLjU1MjI2CkggICAgICAgIC0xLjQ0MTU2ICAgICAgICAzLjIyOTQzICAgICAgICAwLjQ4MTY4CkggICAgICAgIC0wLjQ4ODQxICAgICAgICA0LjQ2MjA1ICAgICAgIC0wLjMzMzg2CkggICAgICAgICAwLjMyMjMwICAgICAgICAzLjI2NTA4ICAgICAgICAwLjY2Njk4Ck8gICAgICAgICAxLjkwNTk1ICAgICAgICAwLjE3MTMxICAgICAgIC0wLjkzNzEyCk4gICAgICAgICAxLjAwMTAwICAgICAgICAwLjIzMDA5ICAgICAgICAxLjEyNTE0CkMgICAgICAgICAwLjAxOTI0ICAgICAgICAwLjU3NTY2ICAgICAgICAyLjE0MDYxCkMgICAgICAgICAyLjI0NDkwICAgICAgIC0wLjMwOTUwICAgICAgICAxLjcyMzg1CkggICAgICAgICAzLjEyMzM2ICAgICAgICAwLjE1NzkxICAgICAgICAxLjI2NDg5CkMgICAgICAgICAyLjM0MjUzICAgICAgIC0xLjg0OTc0ICAgICAgICAxLjUxMzIyCkMgICAgICAgICAyLjE0MTQwICAgICAgICAwLjA2MTEyICAgICAgICAzLjE4ODA1CkggICAgICAgIC0wLjQ1MTcyICAgICAgICAxLjUzNjExICAgICAgICAxLjkzNjg3CkMgICAgICAgICAwLjc3MjI1ICAgICAgICAwLjYwMjg5ICAgICAgICAzLjQzMjgzCkggICAgICAgIC0wLjc0MTM5ICAgICAgIC0wLjIxMTU4ICAgICAgICAyLjE2MTA3CkggICAgICAgICAwLjE5NDg0ICAgICAgICAwLjIyMDk5ICAgICAgICA0LjI2NTAyCkMgICAgICAgICAxLjk4NjY1ICAgICAgICAxLjQ4MTQ0ICAgICAgICAzLjcxNDI4CkMgICAgICAgICAyLjMzNTY0ICAgICAgICAxLjcxNTQ4ICAgICAgICA1LjE2NTc3CkMgICAgICAgICAyLjMyNjM2ICAgICAgICAyLjY1NDM1ICAgICAgICAyLjgzMjI0CkggICAgICAgICAyLjU1NTcyICAgICAgIC0wLjY4MDA2ICAgICAgICAzLjg2MDA3CkggICAgICAgICAyLjE5NDg4ICAgICAgICAyLjQ1NzQxICAgICAgICAxLjc2NzA2CkggICAgICAgICAzLjM3NDEzICAgICAgICAyLjk0MDY5ICAgICAgICAyLjk3NTE1CkggICAgICAgICAxLjcwMDg0ICAgICAgICAzLjUxNDE2ICAgICAgICAzLjA5MzYxCkggICAgICAgICAyLjA3NDAxICAgICAgICAwLjg1NzY1ICAgICAgICA1Ljc5NDg0CkggICAgICAgICAxLjc5OTU0ICAgICAgICAyLjU4OTQ0ICAgICAgICA1LjU0OTgzCkggICAgICAgICAzLjQxMDcxICAgICAgICAxLjg5MzU2ICAgICAgICA1LjI3NDI2Ck8gICAgICAgICAyLjQxNDIzICAgICAgIC0yLjY1NDI2ICAgICAgICAyLjQzOTkxCk4gICAgICAgICAyLjQwODMyICAgICAgIC0yLjI0NjU5ICAgICAgICAwLjE5NjIzCkggICAgICAgICAyLjM1MDkxICAgICAgIC0xLjUyMjI1ICAgICAgIC0wLjUyMDYwCkMgICAgICAgICAyLjM3Njg5ICAgICAgIC0zLjYzOTI5ICAgICAgIC0wLjI0MzEyCkMgICAgICAgICAxLjEzMjM0ICAgICAgIC00LjMyMjY3ICAgICAgICAwLjE4NjY1CkggICAgICAgICAyLjM1ODY2ICAgICAgIC0zLjU2Njk5ICAgICAgIC0xLjMzNDI2CkMgICAgICAgICAzLjY0MjQ5ICAgICAgIC00LjQwNDQ4ICAgICAgICAwLjE5NjQ4Ck4gICAgICAgICAwLjE2NjEwICAgICAgIC00Ljg3NzE3ICAgICAgICAwLjUxNDExCkggICAgICAgICA0LjUyMzM5ICAgICAgIC0zLjgyNzg2ICAgICAgIC0wLjExODA3CkMgICAgICAgICAzLjc0NTk4ICAgICAgIC01LjgyODQzICAgICAgIC0wLjM1MjAzCkggICAgICAgICAzLjY4OTI2ICAgICAgIC00LjQ2MDYzICAgICAgICAxLjI5MTA5CkMgICAgICAgICA0Ljk4MTU5ICAgICAgIC02LjU4MTA1ICAgICAgICAwLjE2MzkwCkggICAgICAgICAyLjg0ODgzICAgICAgIC02LjQxMzAzICAgICAgIC0wLjExNTU3CkMgICAgICAgICAzLjk1NzMxICAgICAgIC01Ljg5NjY2ICAgICAgIC0xLjg1MTYyCk4gICAgICAgICA0LjgyMjc4ICAgICAgIC02LjkzNDQyICAgICAgIC0yLjExMDE3CkggICAgICAgICA1Ljg0MjMwICAgICAgIC01LjkwMzgyICAgICAgICAwLjIzNzI3CkMgICAgICAgICA1LjIzMzA5ICAgICAgIC03LjYxMzEwICAgICAgIC0wLjkxOTY0CkggICAgICAgICA0LjgyMzY5ICAgICAgIC03LjAzNDk2ICAgICAgICAxLjE0NjcwCkggICAgICAgICA1LjAxMzY4ICAgICAgIC03LjIyMjY0ICAgICAgIC0zLjA2MjE0CkggICAgICAgICA0LjYwNjE4ICAgICAgIC04LjUwMTU3ICAgICAgIC0wLjc5NTE0CkggICAgICAgICA2LjI4Mjk1ICAgICAgIC03LjkwNjEyICAgICAgIC0wLjk5NTg3Ck8gICAgICAgICAzLjQyMzI1ICAgICAgIC01LjIwMzUxICAgICAgIC0yLjY5Nzc5",
"filetype": "xyz"
},
"system": {
"params": {
"basisname": "def2-svp",
"jkfit_basisname": "def2-universal-jkfit",
"methodname": "b3lyp-d3",
"xc_grid_scheme": "SG1"
}
},
"hf": {
"params": {
"charge": 0,
"multiplicity": 1,
"g_convergence": 0.000001
}
},
"pes": {
"params": {
"coordinate_system_name": "redundant",
"covalent_scale": 1.3,
"directional_derivative_h": 0.01,
"hessian_h": 0.01
}
},
"optimization": {
"params": {
"maxiter": 1000,
"g_convergence": 0.00045
},
"outputs": {
"gradient": false,
"hessian": false,
"dipole_derivatives": false,
"vibrational_frequencies": false
}
}
},
"resources": {"gpu_type": "a100"}
}
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This example
curl "https://apis.io/api/v1/examples/qc-ware-geometry-optimization-request"
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