messages listlengths 13 65 | tools listlengths 6 6 | metadata dict |
|---|---|---|
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 0,
"info": {
"elements": [
"Bi",
"Pd"
],
"formula": "BiPd",
"target_type": "element_set",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_reward": 0.306... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 1,
"info": {
"elements": null,
"formula": null,
"target_type": "unconditional",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_reward": 0.2411371546405986,
"mace_c... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 2,
"info": {
"elements": [
"F",
"Li",
"Pt"
],
"formula": "Li2PtF6",
"target_type": "element_set",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 3,
"info": {
"elements": [
"Ni",
"Zn"
],
"formula": "Zn3Ni",
"target_type": "element_set",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_reward": 0.54... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 4,
"info": {
"elements": [
"Al",
"Ni",
"Tb"
],
"formula": "Tb2AlNi2",
"target_type": "formula",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_re... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 5,
"info": {
"elements": [
"Hg",
"Li"
],
"formula": "Li3Hg",
"target_type": "formula",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_reward": 0.619771... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 6,
"info": {
"elements": [
"Al",
"Eu",
"P"
],
"formula": "Eu3(AlP2)2",
"target_type": "formula",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_r... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 8,
"info": {
"elements": [
"Ce",
"Mg",
"Ni"
],
"formula": "CeMgNi4",
"target_type": "element_set",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 9,
"info": {
"elements": [
"Ba",
"I",
"Sr"
],
"formula": "BaSr3I8",
"target_type": "element_set",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_... |
[
{
"role": "system",
"content": "You are a materials scientist tasked with proposing a novel inorganic crystal structure that is thermodynamically stable and distinct from known Materials Project entries. You work iteratively, using tools to propose candidates, evaluate them, and refine before submitting you... | [
{
"name": "retrieve_materials",
"description": "Retrieve known Materials Project entries for planning.\n\nCheap and unbounded — does not consume the evaluation budget.",
"parameters": {
"properties": {
"query": {
"description": "Reduced formula ``\"LiFePO4\"`` OR element list ``\... | {
"example_id": 10,
"info": {
"elements": [
"Mn",
"Ni",
"Sn"
],
"formula": "Mn5Ni8Sn3",
"target_type": "formula",
"split_source": "mp20_train",
"max_atoms": 20
},
"metrics": {
"submission_reward": 1,
"validity_reward": 1,
"novelty_reward": 1,
"stability_... |
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