> This page is for NVIDIA NIM for Batched Geometry Relaxation, version 1.1.0 (Latest) (default). > For other versions, use one of these documentation indexes: > - 1.1.0 (Latest) (default): https://docs.nvidia.com/nim/alchemi/alchemi-bgr/1.1.0/llms.txt > - 1.0.0: https://docs.nvidia.com/nim/alchemi/alchemi-bgr/1.0.0/llms.txt > For clean Markdown of any page, append .md to the page URL. > For a complete documentation index, see https://docs.nvidia.com/nim/alchemi/llms.txt. > For AI client integration (Claude Code, Cursor, etc.), connect to the MCP server at https://docs.nvidia.com/nim/alchemi/_mcp/server. # Process Request POST /v1/infer Content-Type: application/json Perform batched geometry relaxation using MLIP models and FIRE2 optimizer. Reference: https://docs.nvidia.com/nim/alchemi/alchemi-bgr/api-reference/process-request-v-1-infer-post ## Request ### Body (application/json) This endpoint expects a BGRRequest. - `atoms` (list of BGRAtomicData, required) — List of atomic structures to optimize. - `info` (string, optional, nullable) - `opttol` (double, optional, nullable) — Per-request force tolerance for geometry optimization in eV/Å. Overrides global config. - `opttol_pressure` (double, optional, nullable) — Per-request pressure tolerance for cell optimization in kBar. Overrides global config. - `cellopt` (boolean, optional, nullable) — Per-request cell optimization flag. Overrides global config. ## Response ### 200 Successful Response - `atoms` (list of BGRResult, required) — List of optimized atomic structures. - `info` (string, optional, nullable) - `status` (string, optional, default: Success) ## Errors ### 422 Unprocessable Entity Error Validation Error - `detail` (HttpValidationErrorDetail, optional) ### 503 Service Unavailable Error Backend unavailable or recovering - `detail` (string, required) — Error detail. ## Types ### BGRAtomicData - `coord` (list of double, required) — Cartesian coordinates of the atoms in Angstrom, flattened list [x1, y1, z1, x2, y2, z2, ...]. - `numbers` (list of integer, required) — Atomic numbers of the atoms. - `charge` (integer, optional, nullable, default: 0) — Charge of the system. Default is 0. - `mult` (integer, optional, nullable, default: 1) — Spin multiplicity of the system (2S+1). Default is 1. - `cell` (list of double, optional, nullable) — Unit cell parameters in Angstrom, flattened list (9 elements). Required when backend PBC mode is enabled and forbidden when it is disabled. - `pbc` (list of boolean, optional, nullable, default: [true,true,true]) — Periodic axes for a supplied cell, ordered as [x, y, z]. This field does not override backend PBC mode. Defaults to [True, True, True]. - `structure_id` (string, optional, nullable) — Unique string identifier for the structure. Defaults to empty string. - `active_mask` (list of boolean, optional, nullable) — Mask indicating which atoms are active in the optimization. If None, all atoms are active. ### BGRResult - `coord` (list of double, required) — Cartesian coordinates of the atoms in Angstrom, flattened list [x1, y1, z1, x2, y2, z2, ...]. - `numbers` (list of integer, required) — Atomic numbers of the atoms. - `converged` (boolean, required) — Flag indicating convergence of optimization. - `optimizer_nsteps` (integer, required) — Number of optimization steps taken. - `energy` (double, required) — Energy of the optimized structure in eV. - `forces` (list of double, required) — Forces on the atoms in eV/Å - `charge` (integer, optional, nullable, default: 0) — Charge of the system. Default is 0. - `mult` (integer, optional, nullable, default: 1) — Spin multiplicity of the system (2S+1). Default is 1. - `cell` (list of double, optional, nullable) — Unit cell parameters in Angstrom, flattened list (9 elements). Required when backend PBC mode is enabled and forbidden when it is disabled. - `pbc` (list of boolean, optional, nullable, default: [true,true,true]) — Periodic axes for a supplied cell, ordered as [x, y, z]. This field does not override backend PBC mode. Defaults to [True, True, True]. - `structure_id` (string, optional, nullable) — Unique string identifier for the structure. Defaults to empty string. - `active_mask` (list of boolean, optional, nullable) — Mask indicating which atoms are active in the optimization. If None, all atoms are active. - `stress` (list of double, optional, nullable) — Stress on the unit cell in eV/ų. If None, no stress was computed. - `charges` (list of double, optional, nullable) — Partial charges on the atoms. If None, no charges were computed. ### HttpValidationErrorDetail - list of ValidationError - string - map from string to any ### ValidationError - `loc` (list of ValidationErrorLocItems, required) - `msg` (string, required) - `type` (string, required) ### ValidationErrorLocItems - string - integer ## Examples **Request** ```json { "atoms": [ { "coord": [ 0, 0, 0, 1.42, 0, 0, 0.71, 1.23, 0, 2.13, 1.23, 0 ], "numbers": [ 6, 6, 6, 6 ] } ] } ``` **Response** ```json { "atoms": [ { "coord": [ 0, 0, 0, 1.421, 0, 0, 0.7105, 1.2312, 0, 2.1315, 1.2312, 0 ], "numbers": [ 6, 6, 6, 6 ], "converged": true, "optimizer_nsteps": 42, "energy": -36.847, "forces": [ 0.0012, -0.0008, 0.0001, -0.0011, 0.0009, 0.0001, 0.001, -0.0007, 0.0001, -0.0011, 0.0006, 0.0001 ], "charge": 0, "mult": 1, "cell": [ 4.26, 0, 0, 0, 4.92, 0, 0, 0, 20 ], "pbc": [ true, true, false ], "structure_id": "graphene_unit_cell_001", "active_mask": [ true, true, true, true ], "stress": [ -0.0023, -0.0021, -0.0001, 0, 0, 0.0001 ], "charges": [ -0.012, -0.011, -0.013, -0.01 ] } ], "info": "Geometry relaxation completed successfully using MACE-MP-0 model with FIRE2 optimizer.", "status": "Success" } ``` **SDK Code** ```python import requests url = "https://api.example.com/v1/infer" payload = { "atoms": [ { "coord": [0, 0, 0, 1.42, 0, 0, 0.71, 1.23, 0, 2.13, 1.23, 0], "numbers": [6, 6, 6, 6] } ] } headers = {"Content-Type": "application/json"} response = requests.post(url, json=payload, headers=headers) print(response.json()) ``` ```javascript const url = 'https://api.example.com/v1/infer'; const options = { method: 'POST', headers: {'Content-Type': 'application/json'}, body: '{"atoms":[{"coord":[0,0,0,1.42,0,0,0.71,1.23,0,2.13,1.23,0],"numbers":[6,6,6,6]}]}' }; try { const response = await fetch(url, options); const data = await response.json(); console.log(data); } catch (error) { console.error(error); } ``` ```go package main import ( "fmt" "strings" "net/http" "io" ) func main() { url := "https://api.example.com/v1/infer" payload := strings.NewReader("{\n \"atoms\": [\n {\n \"coord\": [\n 0,\n 0,\n 0,\n 1.42,\n 0,\n 0,\n 0.71,\n 1.23,\n 0,\n 2.13,\n 1.23,\n 0\n ],\n \"numbers\": [\n 6,\n 6,\n 6,\n 6\n ]\n }\n ]\n}") req, _ := http.NewRequest("POST", url, payload) req.Header.Add("Content-Type", "application/json") res, _ := http.DefaultClient.Do(req) defer res.Body.Close() body, _ := io.ReadAll(res.Body) fmt.Println(res) fmt.Println(string(body)) } ``` ```ruby require 'uri' require 'net/http' url = URI("https://api.example.com/v1/infer") http = Net::HTTP.new(url.host, url.port) http.use_ssl = true request = Net::HTTP::Post.new(url) request["Content-Type"] = 'application/json' request.body = "{\n \"atoms\": [\n {\n \"coord\": [\n 0,\n 0,\n 0,\n 1.42,\n 0,\n 0,\n 0.71,\n 1.23,\n 0,\n 2.13,\n 1.23,\n 0\n ],\n \"numbers\": [\n 6,\n 6,\n 6,\n 6\n ]\n }\n ]\n}" response = http.request(request) puts response.read_body ``` ```java import com.mashape.unirest.http.HttpResponse; import com.mashape.unirest.http.Unirest; HttpResponse response = Unirest.post("https://api.example.com/v1/infer") .header("Content-Type", "application/json") .body("{\n \"atoms\": [\n {\n \"coord\": [\n 0,\n 0,\n 0,\n 1.42,\n 0,\n 0,\n 0.71,\n 1.23,\n 0,\n 2.13,\n 1.23,\n 0\n ],\n \"numbers\": [\n 6,\n 6,\n 6,\n 6\n ]\n }\n ]\n}") .asString(); ``` ```php request('POST', 'https://api.example.com/v1/infer', [ 'body' => '{ "atoms": [ { "coord": [ 0, 0, 0, 1.42, 0, 0, 0.71, 1.23, 0, 2.13, 1.23, 0 ], "numbers": [ 6, 6, 6, 6 ] } ] }', 'headers' => [ 'Content-Type' => 'application/json', ], ]); echo $response->getBody(); ``` ```csharp using RestSharp; var client = new RestClient("https://api.example.com/v1/infer"); var request = new RestRequest(Method.POST); request.AddHeader("Content-Type", "application/json"); request.AddParameter("application/json", "{\n \"atoms\": [\n {\n \"coord\": [\n 0,\n 0,\n 0,\n 1.42,\n 0,\n 0,\n 0.71,\n 1.23,\n 0,\n 2.13,\n 1.23,\n 0\n ],\n \"numbers\": [\n 6,\n 6,\n 6,\n 6\n ]\n }\n ]\n}", ParameterType.RequestBody); IRestResponse response = client.Execute(request); ``` ```swift import Foundation let headers = ["Content-Type": "application/json"] let parameters = ["atoms": [ [ "coord": [0, 0, 0, 1.42, 0, 0, 0.71, 1.23, 0, 2.13, 1.23, 0], "numbers": [6, 6, 6, 6] ] ]] as [String : Any] let postData = JSONSerialization.data(withJSONObject: parameters, options: []) let request = NSMutableURLRequest(url: NSURL(string: "https://api.example.com/v1/infer")! as URL, cachePolicy: .useProtocolCachePolicy, timeoutInterval: 10.0) request.httpMethod = "POST" request.allHTTPHeaderFields = headers request.httpBody = postData as Data let session = URLSession.shared let dataTask = session.dataTask(with: request as URLRequest, completionHandler: { (data, response, error) -> Void in if (error != nil) { print(error as Any) } else { let httpResponse = response as? HTTPURLResponse print(httpResponse) } }) dataTask.resume() ```