task_id stringlengths 14 75 | capability stringclasses 9
values | domain stringclasses 6
values | prompt stringlengths 21 3.08k | tags listlengths 0 3 | data_files listlengths 0 12 |
|---|---|---|---|---|---|
SA_capacity_001_20250624 | scientific_analysis | battery | Compute the theoretical gravimetric capacity in mAh/g for the composition Li1.171Mn0.343V0.486O1.8F0.2, assuming the Mn²⁺/⁴⁺ couple (2 electrons per Mn) and V⁴⁺/⁵⁺ couple (1 electron per V) are fully accessible. Calculate both the transition-metal-based capacity and the Li-based capacity, and identify which is the limi... | [
"char_electrochem"
] | [] |
SA_ce_001_20250618 | scientific_analysis | agnostic | Construct the domain matrix D for a binary fcc cluster expansion using Eq. (29) from Mueller & Ceder (2010), which weights all compositions uniformly. The cluster expansion includes 9 orbits with site counts n = [0, 1, 2, 2, 3, 3, 4, 4, 4] (empty, single-site, four 2-site pairs, two 3-site triplets, one 4-site quadrupl... | [] | [] |
SA_ce_003_20250618 | scientific_analysis | agnostic | Compare four domain matrix construction methods for a binary fcc cluster expansion with 9 orbits (site counts n = [0,1,2,2,3,3,4,4,4]): (1) van de Walle & Ceder: D = 9×9 identity matrix. (2) Seko et al.: diagonal matrix with D[α][α] = 1/N_α where N = [1,1,4,4,8,8,12,12,12] (symmetrically distinct clusters per orbit in ... | [] | [] |
SA_citation_grounding_001_20260609 | scientific_analysis | agnostic | 我之前写论文时引用了下面这句话里的文献，但现在怎么都查不到这篇：
> Since NH3 adsorption on the WO3/La-CeO2(111) surface is dominated by chemisorption through covalent O-N bonds, van der Waals contributions would be trivial, and therefore no dispersion corrections (e.g., DFT-D3) were applied—consistent with analogous DFT studies on CeO2-based SCR cat... | [
"meta_grounding"
] | [] |
SA_close_packed_layers_001_20260531 | scientific_analysis | agnostic | 工作区中有两个非正交晶胞的密排面 slab 文件：
- `fcc111_5layer_nonorthogonal.vasp` - `hcp0001_5layer_nonorthogonal.vasp`
请分析二者沿 slab 法向的原子层数与堆垛序列。注意：晶胞是非正交的，不能只靠 Cartesian z 坐标直接分层；请使用 fractional coordinates / Direct 坐标中沿 slab 法向的分量，并用合理容差聚类同一层。
输出 `layer_analysis.json`，格式： `{"fcc_layer_count": ..., "fcc_stacking": "...", "hcp_layer_count... | [
"struct_inspect"
] | [
{
"key": "fcc_slab",
"path": "fixtures/SA_close_packed_layers_001_20260531/fcc111_5layer_nonorthogonal.vasp",
"source_url": "",
"size_bytes": 393,
"sha256": "a1f6e9817c09e9c664b9a915e6fff837026ca7b2a56b635fdf4aa6bb88c0da41",
"distribution": "bundled",
"available_in_repo": true
},
{
... |
SA_cluster_expansion_001_20260528 | scientific_analysis | agnostic | Implement the cluster expansion for the formation energy of Li-vacancy configurations in the O3 host of Li_xCoO2 using the effective cluster interactions (ECI) from Table I of Van der Ven et al. (1998). Write a Python script cluster_expansion.py that: (1) stores all 19 ECI values from Table I (empty cluster, point clus... | [] | [] |
SA_co2rr_screening_001_20260527 | scientific_analysis | catalysis | 以下是一组 MLIP 快速筛选得到的 CO2RR 吸附能数据（纯金属表面）。请分析这些数据， 确定每种金属/晶面的最优 CO2RR 产物，并给出筛选建议（Top-3 催化剂候选）。 数据文件：`co2rr_screening.csv`
文件地址：`https://bohrium-agent-test.oss-cn-zhangjiakou.aliyuncs.com/evomaster/evaluation/SA_co2rr_screening_001/co2rr_screening.csv`
输出 JSON 格式结果，包含每种金属/晶面的 best_product 和 reliability 评级（high/medium/low）。
| [
"char_electrochem"
] | [
{
"key": "screening_csv",
"path": "fixtures/SA_co2rr_screening_001/co2rr_screening.csv",
"source_url": "",
"size_bytes": 581,
"sha256": "472ac1b65458ef9d0a68856adf10c9c8d4ef79776e7226beb7f957ffc542ca6d",
"distribution": "bundled",
"available_in_repo": true
}
] |
SA_cohen_005_20250618 | scientific_analysis | agnostic | Retrieve the CN2 structure (I-42d) from the structure database, then implement Cohen's empirical formula B = (Nc/4)(1972 - 220*I)*d^(-3.5) for bulk modulus prediction. Compute the average coordination number Nc, estimate the ionicity parameter I, and determine the average bond length d from the structure. Save results ... | [] | [] |
SA_computation_grounding_001_20260609 | scientific_analysis | agnostic | 我要用 LAMMPS ReaxFF 模拟一张 MXene / 纤维素纳米纤维(CNF) / ZnO / PVP 交联复合膜的 MSD，算出各组分的扩散系数。体系含 Ti、C、H、O、F、N、Zn 七种元素。
我做了下面的准备，请你只基于这些事实，判断我接下来的计划能不能这么做，并说明该怎么处理：
1. 力场参数：我查了公开文献和本地环境，没有任何一个已发表的 ReaxFF 参数集(ffield)同时覆盖 Ti/C/H/O/F/N/Zn。能查到的是分别覆盖不同子集的参数集——MXene(Ti/C/H/O/F)、纤维素(C/H/O)、ZnO(Zn/O)、PVP(C/H/O/N) 各有一套，分别来自不同文献。
2. 我的计划：为了让模... | [
"meta_grounding"
] | [] |
SA_correlation_001_20260508 | scientific_analysis | agnostic | Compute the 8 correlation functions in the S basis (Ceder et al. 1994, Eq. 5) for the Cu2NiZn ternary alloy structure (structure 4a, P4/mmm, 4 atoms). Use the three-state spin model: sigma = +1 for Cu (A), sigma = 0 for Ni (B), sigma = -1 for Zn (C). Identify all nearest-neighbor (NN) and next-nearest-neighbor (NNN) pa... | [] | [] |
SA_dielectric_001_20250612 | scientific_analysis | agnostic | Retrieve the crystal structure mp-1226157 from the Materials Project. Extract its electronic (ε∞) and ionic (ε0) dielectric tensors. Compute the total dielectric tensor ε = ε∞ + ε0 by element-wise addition. From the total tensor, calculate the polycrystalline scalar dielectric constant (average of eigenvalues) and the ... | [
"meta_database"
] | [] |
SA_dielectric_002_20250612 | scientific_analysis | semiconductor | Retrieve material mp-1226157 from the Materials Project. Extract its band gap (in eV) and total dielectric constant (polycrystalline scalar). Compute the figure of merit FOM = band_gap × total_dielectric_constant. Save the band gap, dielectric constant, and FOM to fom_result.json. | [
"meta_database"
] | [] |
SA_dielectric_003_20250612 | scientific_analysis | agnostic | Retrieve material mp-7152 (CsZrCuSe3) from the Materials Project. Extract its total dielectric tensor. Compute the eigenvalues of the tensor and calculate the anisotropic ratio αr = λ_max / λ_min. Save the tensor, eigenvalues, and anisotropic ratio to anisotropy_result.json. | [
"meta_database"
] | [] |
SA_diffusion_001_20250618 | scientific_analysis | agnostic | Calculate the vacancy-mediated hop rates (Γ) for Al and Li atoms in fcc Al-Li alloy at 600 K using transition state theory: Γ = ν* × exp(-ΔE_k / k_B T). Use the kinetically resolved activation barriers ΔE_k^Al = 600 meV and ΔE_k^Li = 410 meV, and vibrational prefactors ν*_Al = 4.5×10¹³ Hz and ν*_Li = 7.0×10¹³ Hz. Boltz... | [] | [] |
SA_diffusion_001_20250619 | scientific_analysis | agnostic | Implement the Moleko et al. analytical expressions for the kinetic-transport coefficients L̃_AA, L̃_BB, and L̃_AB of a random fcc binary alloy. Given: lattice parameter a = 4.0 Å, vacancy concentration x_V = 0.002, Γ_A = 1.0 (arbitrary units), Γ_B = 10.0 × Γ_A, and the fcc correlation factor f = 0.781. Compute and outp... | [] | [] |
SA_diffusion_002_20250619 | scientific_analysis | agnostic | Write a Python script that computes the diffusion coefficient matrix D and its derived metrics for a binary fcc alloy. Given: L̃_AA = 2.0e-9 cm²/s, L̃_BB = 1.5e-8 cm²/s, L̃_AB = 3.0e-10 cm²/s (kinetic-transport coefficients), and Θ_AA = 5.2e6, Θ_AB = 5.0e6, Θ_BB = 6.1e6 (thermodynamic factors, all dimensionless). Compu... | [] | [] |
SA_diffusion_003_20250619 | scientific_analysis | agnostic | Write a Python script to compute the thermodynamic factor matrix Θ and diffusion coefficient matrix D for a thermodynamically ideal fcc binary alloy. Given: x_A = 0.498, x_B = 0.500, x_V = 0.002 (mole fractions summing to 1), and kinetic-transport coefficients L̃_AA = 1.0e-9, L̃_BB = 1.0e-8, L̃_AB = 2.0e-10 (all in cm²... | [] | [] |
SA_drx_001_20250715 | scientific_analysis | battery | Screen the main group elements Be, Mg, Ca, Sc, Y, B, Al, Ga as potential dopants for disordered rocksalt (DRX) cathodes. For each element, compute the formation enthalpy per F atom of its binary fluoride from the Materials Project database (divide formation enthalpy per atom by the number of F atoms in the formula unit... | [
"meta_database",
"analysis_data"
] | [] |
SA_energy_003_20250618 | scientific_analysis | battery | Extract the relative energy vs Li concentration data for the three Mn oxide structures (layered, one-quarter Mn-tetrahedral, and spinel) from the table embedded in the paper. Create a Python script that reproduces the energy-vs-concentration plot and saves it as `energy_vs_li_conc.png`. Also save the extracted data as ... | [
"analysis_data"
] | [] |
SA_feasibility_001_20260428 | scientific_analysis | agnostic | 我需要对一个 10000 原子的非晶 SiO2 体系进行 DFT 自洽计算（PBE 泛函，平面波基组，截断能 500 eV）。
请帮我生成 VASP 输入文件并评估这个计算是否可行。 | [
"eng_vasp"
] | [] |
SA_formation_energy_001_20260528 | scientific_analysis | battery | Write a Python script compute_formation_energy.py that calculates the formation energy of a Li_xCoO2 configuration using Eq. (4) from Van der Ven et al. (1998): Δ_f E = E - x*E_LiCoO2 - (1-x)*E_CoO2. The script should accept three command-line arguments: total_energy (E in meV/formula unit), li_concentration (x), and o... | [] | [] |
SA_gnr_003_20250618 | scientific_analysis | semiconductor | Implement the ZGNR band gap scaling formula from the paper: Δ_z^0(w_z) = 9.33 / (w_z + 15.0), where w_z is the ribbon width in Angstroms. For a 12-ZGNR, the width w_z can be approximated as w_z ≈ (3*N_z - 2) * a_cc / 2, with a_cc = 1.42 Å. Compute the predicted band gap for N_z = 8, 12, 16, and 32. Save the results as ... | [] | [] |
SA_gnr_005_20250618 | scientific_analysis | semiconductor | Implement the AGNR three-family band gap scaling formulas from Eq. (1) of Son et al. (2006). Using t = 2.7 eV and δ = 0.12, compute the band gaps for N_a = 12 (3p, p=4), N_a = 13 (3p+1, p=4), and N_a = 14 (3p+2, p=4). Verify the gap hierarchy Δ_{3p+1} > Δ_{3p} > Δ_{3p+2}. Save the results as a JSON file named `agnr_thr... | [] | [] |
SA_gpumd_004_20250601 | scientific_analysis | agnostic | Calculate the elastic constants (C11, C12, C44) of FCC nickel using ASE with the caloriNEP calculator and the UNEP-v1 NEP model. Start from the FCC Ni structure (Materials Project mp-23) retrieved from the structure database. Use a strain-based approach: apply small strains (±0.01) to the lattice and compute the result... | [
"eng_gpumd"
] | [] |
SA_hea_thermo_001_20260521 | scientific_analysis | agnostic | 请计算 AlCr₀.₈CoFeNi 高熵合金体系的以下热力学参数，并预测是否能形成单相固溶体：
1. 价电子浓度 VEC
2. 混合熵 ΔS_mix
3. 混合焓 ΔH_mix（使用 Miedema 模型的二元混合焓数据）
4. 原子尺寸差异参数 δ
5. Yang-Zhang Ω 参数
将结果写入 `hea_prediction.json`，格式：`{"composition": "AlCr0.8CoFeNi", "VEC": ..., "deltaS_mix_J_per_mol_K": ..., "deltaH_mix_kJ_per_mol": ..., "delta_percent": ..., "Omega": ..., "... | [
"code_mlip"
] | [] |
SA_her_mos2_001_20260506 | scientific_analysis | catalysis | 请下载并分析以下通过 OSS URL 提供的两组 MoS2 析氢电催化数据（bulk MoS2 与 exfoliated MoS2，含各自 50 mV/s 的 LSV 极化曲线，以及 20/40/60/80/100 mV/s 的 CV 扫描序列）：
- `mos2_lsv_50mvps.txt` -> `https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_her_mos2_001/1778080961_mos2_lsv_50mvps.txt`
- `exmos2_lsv_50mvps.txt` -> `https://ma... | [
"char_electrochem"
] | [
{
"key": "mos2_lsv",
"path": "fixtures/SA_her_mos2_001/mos2_lsv_50mvps.txt",
"source_url": "https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_her_mos2_001/1778080961_mos2_lsv_50mvps.txt",
"size_bytes": 18343,
"sha256": "3f344c1bd249af0f36cbf0f86b801b7e69e8cd918435... |
SA_lfp_cycling_001_20260506 | scientific_analysis | battery | 请下载并分析以下通过 OSS URL 提供的 Neware 工作簿：
- `lfp_cycling.xlsx` -> `https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_lfp_cycling_001/1778083319_002_6(--).xlsx`
该工作簿来自 LiFePO4 半电池恒流充放电测试。
请完成以下分析：
1. 读取循环汇总数据，整理前若干圈的充放电容量、比容量和库伦效率； 2. 报告首圈放电比容量和首圈库伦效率； 3. 报告第 10 圈放电比容量，并以第 2 圈为较稳定的早期参考计算容量保持情况； ... | [
"char_battery_cycling"
] | [
{
"key": "cycling_workbook",
"path": "fixtures/SA_lfp_cycling_001/lfp_cycling.xlsx",
"source_url": "https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_lfp_cycling_001/1778083319_002_6(--).xlsx",
"size_bytes": 241541,
"sha256": "194293aee2f59250e6cc91e94025504b9e801... |
SA_litground_molecode_001_20260623 | scientific_analysis | agnostic | 我在读 arXiv:2605.16480 这篇 MoleCode 的论文，帮我梳理三点：
1）它是怎么用强化学习（RL）微调大模型权重、从而获得分子结构理解能力的？训练大概用了多大规模的数据集？
2）它对聚合物的处理是把整条聚合物链展开成完整的 SMILES 字符串来表示的，这部分的细节能再展开讲讲吗？
3）它在含 R 基团的 Markush 结构上的准确率大概提升了多少？
| [
"meta_grounding"
] | [] |
SA_lsv_cd_001_20260506 | scientific_analysis | agnostic | 请下载并分析以下通过 OSS URL 提供的 CHI660E 线性扫描伏安数据文件：
- `cd_lsv_blank.txt` -> `https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_lsv_cd_001/1778080946_cd_lsv_blank.txt`
- `cd_lsv_cal_10ugL.txt` -> `https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_lsv_cd_001/17780809... | [
"char_electrochem"
] | [
{
"key": "blank_trace",
"path": "fixtures/SA_lsv_cd_001/cd_lsv_blank.txt",
"source_url": "https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_lsv_cd_001/1778080946_cd_lsv_blank.txt",
"size_bytes": 11117,
"sha256": "116142fa6b6a5675db6176db73945dfe2f62ee484b02dd45561... |
SA_madelung_001_20250618 | scientific_analysis | battery | Retrieve the LiFePO4 olivine structure from the structure database, then compute the Madelung potential (in eV/|e| or equivalent units) at the Fe site and the Li site using Ewald summation with formal ionic charges (Li+1, Fe+2, P+5, O-2). Then estimate the cell voltage versus Li/Li+ using the relation V_cell ∝ |M_Fe + ... | [] | [] |
SA_marcus_003_20250618 | scientific_analysis | agnostic | Compute the room-temperature (300 K) adiabatic polaronic conductivity of LiFe2(PO4)3 using Marcus theory. Use these parameters from the paper: hopping barrier Ea = 0.09 eV, electronic coupling Ve = 0.13 eV, polaron concentration n = 8.430×10^20 cm^-3, hopping distance a = 5.85 Å, characteristic phonon frequency ν_n = 1... | [] | [] |
SA_md_sanity_001_20260521 | scientific_analysis | agnostic | 工作区中有一份 LiVCl6 固态电解质的分子动力学模拟结果 `diffusion_data.json`，包含 5 个温度下的 Li 扩散系数和离子电导率，以及 Arrhenius 拟合参数。
请基于这些数据评估 LiVCl6 作为固态电解质的离子输运性能。
输出 `evaluation_report.json`，格式：`{"Ea_eV": ..., "sigma_300K_S_per_cm": ..., "conclusion": "...", "limitations": [...]}` | [
"code_mlip"
] | [
{
"key": "diffusion_data",
"path": "fixtures/SA_md_sanity_001/diffusion_data.json",
"source_url": "https://bohrium-agent-test.oss-cn-zhangjiakou.aliyuncs.com/evomaster/evaluation/sa_md_sanity_001/diffusion_data.json",
"size_bytes": 886,
"sha256": "b28a17a389f91b0d3759067a30f5907e829785f9dd8cbbe5... |
SA_md_sizing_001_20260517 | scientific_analysis | agnostic | 我要构建一个 1 mol/L LiPF6 电解液的 MD 模拟体系，溶剂为 EC 和 DEC，质量比 1:1。体系中包含 30 个 Li+ 和 30 个 PF6-。请计算所需的模拟盒子体积（ų）以及 EC、DEC 各需要多少个分子。假设电解液密度为 1.2 g/cm³。将结果输出到 `md_system_sizing.json`，格式为 `{"box_volume_A3": ..., "n_EC": ..., "n_DEC": ..., "box_length_A": ...}`（box_length_A 为立方盒子边长）。 | [
"eng_gromacs"
] | [] |
SA_molcrys_cn_001_20260525 | scientific_analysis | agnostic | 工作区中有 `HPEP.cif`。请完成以下分析：
1. 识别晶格中所有独立的分子组分（种类、化学式、数量）；
2. 计算最小有机阳离子到最近邻阴离子的第一配位壳层配位数；
3. 输出结果到 `coordination_report.json`，格式：
`{"molecule_types": [...], "cation_anion_coordination_number": N}`
| [
"struct_molcrys"
] | [
{
"key": "hpep_cif",
"path": "fixtures/SA_molcrys_cn_001/HPEP.cif",
"source_url": "",
"size_bytes": 487698,
"sha256": "05e3893142ba8ffa1a1089ba448c27f49b6a339c278a82a1ce317edeb19646ab",
"distribution": "bundled",
"available_in_repo": true
}
] |
SA_ne_conductivity_001_20260527 | scientific_analysis | battery | 以下是一组 LiPF6/EC/EMC 电解液体系 10 ns NVT MD 模拟的扩散系数结果，请计算 Nernst-Einstein 离子电导率，评估结果的合理性。
体系参数：
- 离子对数：20 (20 Li+ + 20 PF6-)
- 模拟盒子：立方，边长 3.0 nm
- 温度：298.15 K
- D(Li+) = 4.8 x 10^-7 cm2/s（MSD线性拟合，2-8 ns区间）
- D(PF6-) = 3.2 x 10^-7 cm2/s（MSD线性拟合，2-8 ns区间）
请输出 JSON 结果，包含：sigma_mScm（电导率，单位 mS/cm）和 assessment（对结果合理性的评估）。
| [
"char_electrochem"
] | [] |
SA_orr_sanity_001_20260518v2 | scientific_analysis | agnostic | 工作区中有 FeN4/graphene 体系的 ABACUS SCF 能量计算结果文件 `orr_energies.json`，包含 clean slab 和三个 ORR 中间体（OOH*、O*、OH*）的总能量，以及参考分子能量。
请根据这些数据计算四步 ORR 自由能阶梯（OOH* 路径）和过电位，输出到 `orr_analysis.json`，格式为 `{"dG1_eV": ..., "dG2_eV": ..., "dG3_eV": ..., "dG4_eV": ..., "overpotential_V": ...}`。 | [] | [
{
"key": "orr_energies",
"path": "fixtures/SA_orr_sanity_001/orr_energies.json",
"source_url": "",
"size_bytes": 972,
"sha256": "807e901e8b3f7020324131fccfceea05821f094aac8ced49c3e9205102c9dd0d",
"distribution": "bundled",
"available_in_repo": true
}
] |
SA_perovskite_pl_lifetime_001_20260506 | scientific_analysis | semiconductor | 请下载并分析以下通过 OSS URL 提供的两个光谱数据文件：
- `mn_perovskite_em_ex365.txt` -> `https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_perovskite_pl_lifetime_001/1778080963_mn_perovskite_em_ex365.txt`（365 nm 激发下的 Mn 发光发射谱）
- `mn_perovskite_decay_ex365_pl520.txt` -> `https://matmaster-test.oss-cn-zhangjiak... | [
"char_optical_spectrum",
"char_time_resolved"
] | [
{
"key": "emission_spectrum",
"path": "fixtures/SA_perovskite_pl_lifetime_001/mn_perovskite_em_ex365.txt",
"source_url": "https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_perovskite_pl_lifetime_001/1778080963_mn_perovskite_em_ex365.txt",
"size_bytes": 6942,
"sha2... |
SA_polymorph_tio2_001_20260521 | scientific_analysis | agnostic | 工作区中有一个 TiO2 的 CIF 文件 `TiO2_sample.cif`。请分析该结构属于哪种 TiO2 多晶型（金红石 rutile / 锐钛矿 anatase / 板钛矿 brookite），给出空间群符号和编号，并说明判断依据（晶胞参数、配位环境等）。
将结果写入 `polymorph_report.json`，格式：`{"polymorph": "...", "space_group_symbol": "...", "space_group_number": ..., "reasoning": "..."}` | [
"struct_build"
] | [
{
"key": "tio2_cif",
"path": "fixtures/SA_polymorph_tio2_001/TiO2_sample.cif",
"source_url": "https://bohrium-agent-test.oss-cn-zhangjiakou.aliyuncs.com/evomaster/evaluation/sa_polymorph_tio2_001/TiO2_rutile_COD9008213.cif",
"size_bytes": 550,
"sha256": "6ff1f082b79eac0bea18c04279103b63522406419... |
SA_polymorph_vo2_001_20260523 | scientific_analysis | agnostic | 工作区中有 `VO2_sample.cif`，请鉴定这个 VO2 结构属于哪种相（金红石相 R、单斜 M1 相、或其他），报告空间群和晶格参数。将结果写入 `vo2_phase.json`：`{"phase_name": "...", "space_group_symbol": "...", "space_group_number": ..., "lattice_a": ..., "lattice_b": ..., "lattice_c": ..., "beta_deg": ...}` | [
"struct_build"
] | [
{
"key": "vo2_cif",
"path": "fixtures/SA_polymorph_vo2_001/VO2_sample.cif",
"source_url": "",
"size_bytes": 489,
"sha256": "bd2a124dfcbc557174c784ed38b804ecafded31ac91585e9773fb3045512cb1b",
"distribution": "bundled",
"available_in_repo": true
}
] |
SA_pxrd_maf4_phase_001_20260506 | scientific_analysis | agnostic | 请下载并分析以下通过 OSS URL 提供的粉末 XRD 数据文件：
- `maf4_enzyme_vs_pristine_pxrd.txt` -> `https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_pxrd_maf4_phase_001/1778080965_maf4_enzyme_vs_pristine_pxrd.txt`
该文件含有两个图谱：enzyme@MAF-4 与 pristine MAF-4。
请完成以下分析：
1. 对两个图谱进行必要的清理、归一化或对齐； 2. 找出主要衍射峰，并比较两者峰位是否保持一... | [
"char_diffraction"
] | [
{
"key": "paired_pxrd",
"path": "fixtures/SA_pxrd_maf4_phase_001/maf4_enzyme_vs_pristine_pxrd.txt",
"source_url": "https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_pxrd_maf4_phase_001/1778080965_maf4_enzyme_vs_pristine_pxrd.txt",
"size_bytes": 30369,
"sha256": "1... |
SA_pymatgen_001_20250618 | scientific_analysis | agnostic | Using pymatgen, perform a Birch-Murnaghan equation-of-state fit for diamond. Generate at least 7 volume points around the equilibrium volume (mp-65), compute the total energy at each using a DFT calculator (or use pre-computed energies if available), fit the EOS, and report the equilibrium lattice parameter in Bohr and... | [] | [] |
SA_pymatgen_002_20250618 | scientific_analysis | agnostic | Compute the linear thermal expansion coefficient of diamond at 300 K using the quasi-harmonic approximation. Use phonon frequencies at multiple lattice parameters (from 6.76 to 6.85 Bohr) to construct the vibrational free energy F(a,T), minimize it at each T to find equilibrium a(T), then differentiate numerically to g... | [] | [] |
SA_pymatgen_002_20260124 | scientific_analysis | agnostic | Write a Python script that uses pymatgen to query the Materials Project for all entries in the Li–In–O chemical space, construct the phase diagram, and compute the energy above hull (in meV/atom) for each entry. Print the results sorted by E_hull. Save the script as compute_hull.py and write the output to hull_results.... | [
"meta_database"
] | [] |
SA_pymatgen_002_20260508 | scientific_analysis | battery | Compute the interfacial reaction energy between LiCoO2 cathode and Li3PS4 electrolyte at the LiCoO2 average voltage using pymatgen. Retrieve both structures from the Materials Project, construct a grand potential phase diagram, and calculate the minimum reaction energy ΔΦ. Write the result to interface_energy.json incl... | [] | [] |
SA_pymatgen_005_20250618 | scientific_analysis | battery | Calculate the theoretical Mn-redox capacity in mAh/g for the DRX cathode composition Li_1.333Mn_0.667O_1.333F_0.667 (HLF67), assuming Mn can be oxidized from its average initial oxidation state to Mn⁴⁺. Use charge-balance to determine the initial Mn oxidation state, then compute the capacity from the number of extracta... | [] | [] |
SA_python_001_20250618 | scientific_analysis | agnostic | Write a Python script that computes the configurational electronic entropy S_e^loc,rand = -k_B[x ln x + (1-x) ln(1-x)] per formula unit. Evaluate it at Li concentrations x = [0.1, 0.25, 0.5, 0.75, 0.9] and output the results as S_e/k_B (dimensionless) in a file called entropy_results.csv with columns 'x' and 'S_over_kB... | [] | [] |
SA_python_007_20260121 | scientific_analysis | agnostic | Calculate the work function of the FeS2(100) surface from first principles. Retrieve the bulk pyrite FeS2 structure from the structure database, then construct a (100) surface slab with 20 Å vacuum, then compute the work function as Φ = E_vac - E_F using the electrostatic potential in the vacuum region. Save results to... | [] | [] |
SA_rdf_zno_001_20260517 | scientific_analysis | agnostic | 工作区中有一个 DPA-MD 模拟产生的 Zn-O 径向分布函数数据文件：
- `zn_o_rdf.dat`：1 mol/L ZnSO4 水溶液在 300 K 下的 g(r) 数据
请分析该 RDF，提取第一配位壳的峰位置、第一极小值位置和配位数，并与已知 Zn2+ 水化壳文献值进行对比验证。
将结果输出到 `rdf_analysis.json`，格式为 `{"first_peak_A": ..., "first_min_A": ..., "coordination_number": ...}`。 | [
"analysis_post_md"
] | [
{
"key": "rdf_data",
"path": "fixtures/SA_rdf_zno_001/zn_o_rdf.dat",
"source_url": "",
"size_bytes": 7105,
"sha256": "7b3b50ea572aa98613adcf19e57a64ef00e4c3f315c0edf86d8fea59e4bd821a",
"distribution": "bundled",
"available_in_repo": true
}
] |
SA_reactca_001_20250617 | scientific_analysis | agnostic | Implement the ReactCA scoring function for solid-state synthesis reactions as a Python module. The scoring function is S = σ1(KD/(r0²·s) · ΔG*/(kB·T)) · σ2(T/Tm,reactant), where σ1(x) = (1/3)·ln(1+exp(a·x)), σ2(x) = (1/2)·ln(1+exp(b·x−c)), ΔG* = 1+erf(−d·(ΔG_rxn+e)), and s = 10³. Save as reactca_scorer.py with a functi... | [] | [] |
SA_segregation_quality_gate_001_20260531 | scientific_analysis | alloy | 我整理了一批 Fe 晶界 Mn/Sn 偏聚筛选的 ABACUS 运行记录，放在 `fe_gb_abacus_runs.json`。里面有每个 workdir 的能量、日志尾部、结构校验信息和一些实验室备注。
请帮我判断目前这批结果能支持哪些偏聚结论，并写一个机器可读的筛选备忘录 `segregation_screening_memo.json`。建议包含：
- `segregation_energies_eV`：你认为当前可以写入备忘录的偏聚能； - `conclusions`：对 Mn/Sn 分别给出一句结论； - `notes`：需要提醒用户或后续补做的事项。
请直接基于这个 JSON 文件完成，不需要实际重跑 ABACUS。 | [
"eng_abacus"
] | [
{
"key": "segregation_inputs",
"path": "fixtures/SA_segregation_quality_gate_001_20260531/fe_gb_abacus_runs.json",
"source_url": "",
"size_bytes": 2803,
"sha256": "45d74dab437ca2a66613f95a09b8febf0f5664d8ea864488f80a33fc1aaef244",
"distribution": "bundled",
"available_in_repo": true
}
... |
SA_solubility_exp_filter_001_20260531 | scientific_analysis | polymer | 工作区中有一份小分子水溶解度候选表 `solubility_records.csv`，里面来自不同数据库、工作表和内部整理脚本。
我想先拿它整理一个“文献/数据库实验值”训练集草案，用于后续做小分子溶解度预测。请检查每条记录的来源说明，保留适合当作实验标签的数据，并把不适合进入这个训练集的记录另行说明。
请写出：
1. `experimental_solubility_dataset.csv`：清洗后的训练集草案； 2. `solubility_dataset_summary.json`：包含 `n_total_input`、`n_kept`、`n_excluded` 和 `excluded_groups`； 3. `solubil... | [
"analysis_data"
] | [
{
"key": "solubility_records",
"path": "fixtures/SA_solubility_exp_filter_001_20260531/solubility_records.csv",
"source_url": "",
"size_bytes": 1386,
"sha256": "5251cbbb18d0f8b3fd3dc1f4f0a2b33b060008810a9862f801a5ab720d486697",
"distribution": "bundled",
"available_in_repo": true
}
] |
SA_struct_type_id_001_20260527 | scientific_analysis | agnostic | 以下是用生成模型得到的5个候选晶体结构，请鉴定每个结构的结构类型，并说明判断依据。
| # | 化学式 | 空间群 | 晶格常数 a (A) | 原子数/cell | |---|--------|--------|---------------|------------| | 1 | Li3Hg | Fm-3m (#225) | 6.58 | 16 | | 2 | Ba2YIrO6 | Fm-3m (#225) | 8.53 | 40 | | 3 | EuMgCu2 | Fm-3m (#225) | 6.76 | 16 | | 4 | Mg2FeAu | Fm-3m (#225) | 6.35 | 16 | | 5 | K2TaTl... | [
"struct_build"
] | [] |
SA_tem_particle_size_001_20260531 | scientific_analysis | agnostic | 我把一张 TEM 图的测量导出和图像说明放在附件里了。请按说明里的标尺把粒径换算成 nm，输出 `particle_size_summary.json` 和一个简单的 `particle_size_histogram.csv`，并在最终回复里概括平均粒径、中位数和 D90。 | [
"char_microscopy"
] | [
{
"key": "measurement_export",
"path": "fixtures/SA_tem_particle_size_001_20260531/tem_measurement_export.csv",
"source_url": "",
"size_bytes": 402,
"sha256": "be91adc1a565add0ea0feb511ac2b84772a72158b515f09df9908f368e2761f8",
"distribution": "bundled",
"available_in_repo": true
},
{... |
SA_tio2_h2o_ads_mode_001_20260531 | scientific_analysis | agnostic | 工作区中有一个弛豫后的 H2O/TiO2(101) 吸附结构 `H2O_on_TiO2_101_relaxed.xyz`。 XYZ 注释行说明最后三个原子是原始水分子：Ow、H1、H2。
请判断最终结构属于分子吸附还是解离吸附。必须基于最终结构中的几何判据（例如 Ow-H 键长、H 是否转移到表面 O、Ti-Ow 距离、是否形成表面羟基），不要只根据能量下降或中间过程描述下结论。
输出 `adsorption_mode.json`，格式： `{"mode": "molecular|dissociative", "ow_h_distances_A": [...], "h_transfer_detected": true|false, ... | [
"struct_surface",
"struct_inspect"
] | [
{
"key": "relaxed_structure",
"path": "fixtures/SA_tio2_h2o_ads_mode_001_20260531/H2O_on_TiO2_101_relaxed.xyz",
"source_url": "",
"size_bytes": 434,
"sha256": "e43f64787335fd78c343024d551feba528e6bcfdecfffc7d103baea2aceeb389",
"distribution": "bundled",
"available_in_repo": true
},
{... |
SA_unit_conversion_001_20260430 | scientific_analysis | agnostic | 以下是一组 Quantum ESPRESSO 计算得到的能量数据（单位 Ry）：
- Total energy: -158.73 Ry
- Fermi energy: 0.4521 Ry
- Band gap: 0.0834 Ry
请将这三个值转换为 eV 单位（1 Ry = 13.6057 eV），并将结果写入 `energy_ev.json`，格式为 {"total_energy_eV": ..., "fermi_energy_eV": ..., "band_gap_eV": ...}，保留 4 位小数。 | [] | [] |
SA_uvvis_glucose_maf4_001_20260506 | scientific_analysis | agnostic | 请下载并分析以下通过 OSS URL 提供的酶级联比色葡萄糖检测实验酶标仪导出文件：
- `glucose_uvvis_platereader.txt` -> `https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_uvvis_glucose_maf4_001/1778080964_glucose_uvvis_platereader.txt`
该文件包含标准样和未知血清样的读数。
请完成以下分析：
1. 判断应使用的定量读数波长，并说明依据； 2. 从标准样读数建立校准关系并评价线性； 3. 计算未知样品 1 的稀释液葡萄糖... | [
"char_optical_spectrum"
] | [
{
"key": "plate_reader_export",
"path": "fixtures/SA_uvvis_glucose_maf4_001/glucose_uvvis_platereader.txt",
"source_url": "https://matmaster-test.oss-cn-zhangjiakou.aliyuncs.com/matmaster_evo/eval_data/SA_uvvis_glucose_maf4_001/1778080964_glucose_uvvis_platereader.txt",
"size_bytes": 23295,
"sha... |
SA_vasp_002_20250618 | scientific_analysis | semiconductor | Implement the analytical model from Giovannetti et al., Phys. Rev. Lett. 101, 026803 (2008) that predicts the Fermi-level shift ΔE_F of graphene on a metal substrate as a function of separation distance d. The model is given by Eq. (1) in the paper with these parameters: α = 34.93 eV/Å, D₀ = 0.09 eV⁻² per unit cell, d₀... | [] | [] |
SA_vasp_005_20260508 | scientific_analysis | agnostic | Write a Python script that reads a JSON file containing total energies E(q) for multiple charge states q of a defect system, along with the valence band maximum epsilon_v, and computes: (1) charge transition energies epsilon(q/q') for all pairs of charge states, and (2) effective Mott-Hubbard U values between consecuti... | [
"eng_vasp"
] | [] |
SA_voltage_001_20250610 | scientific_analysis | battery | Calculate the average Na intercalation voltage between two compositions of Na_xCoO2 using DFT total energies. Given: E(NaCoO2) = -150.234 eV, E(Na_{1/2}CoO2) = -145.678 eV, and E(Na metal) = -1.234 eV per atom. Use the formula V = -(E(NaCoO2) - E(Na_{1/2}CoO2) - 0.5 × E(Na)) / (0.5 × e), where e = 1 (in eV/V units). Wr... | [] | [] |
SA_wulff_001_20250618 | scientific_analysis | battery | Perform a Wulff construction for LiCoO2 using the three nonpolar surface energies: (10-10) = 2943 mJ/m², (11-20) = 2241 mJ/m², (10-14) = 1048 mJ/m². Use pymatgen's WulffShape class. Save the Wulff shape visualization as wulff_shape.png and write a summary file wulff_summary.txt listing each surface's Miller indices, su... | [] | [] |
SA_wulff_001_20260513 | scientific_analysis | battery | LiCoO₂ 层状正极材料的几个低指数晶面表面能如下（单位 J/m²）：(001)=0.85, (104)=1.12, (110)=1.45, (012)=1.30。请基于 Wulff 定理构建平衡形貌，输出各晶面在平衡形貌中的面积占比，并生成形貌示意图保存为 `wulff_shape.png`。最终答案末尾追加 `<eval_results>{"facet_001_area_fraction": <number>, "dominant_facet": "<hkl>"}</eval_results>`。 | [
"char_battery_cycling"
] | [] |
SC_abacus_bsse_h2o_20260518 | structure_construction | agnostic | 为气相 **H₂O** 的 **counterpoise（BSSE）** 准备四套 ABACUS LCAO **STRU** 碎片，写入 `run_lcao_h2o_cp/`：
- `STRU_0`：完整水分子（H₂O）；
- `STRU_1`：只保留 **O 原子**，两个 H 用 **ghost/empty 物种** 在同几何位置占位；
- `STRU_2`、`STRU_3`：各只保留 **一个 H 原子**，其余原子用 ghost/empty 占位（对应两个 H 碎片）。
四套结构共用同一立方盒子（约 20 Bohr 边长），须含 `NUMERICAL_ORBITAL`。 | [
"struct_surface",
"eng_abacus"
] | [] |
SC_agnostic_001_20250618 | structure_construction | battery | Construct the primitive rock salt unit cell used for cluster expansion in Richards et al. 2018. The lattice is space group Fm-3m with a primitive cell lattice parameter of 3 Å. The cation sublattice is occupied by Li/M (lithium + transition metal) atoms and the anion sublattice by O/F (oxygen + fluorine) atoms. Write t... | [
"struct_build"
] | [] |
SC_alloy_001_20260113 | structure_construction | agnostic | Construct an FCC supercell of the CrCoNi medium-entropy alloy with a primitive lattice constant of 2.49 Å. The supercell should contain exactly 216 atoms (a 6×6×6 expansion of the primitive FCC cell). Distribute Cr, Co, and Ni atoms equally (72 each) on the FCC lattice sites in a random configuration. Save the resultin... | [] | [] |
SC_ase_002_20250601 | structure_construction | alloy | Construct a polycrystalline BCC MoTaVW high-entropy alloy structure with 12 grains using the Voronoi algorithm. Use equimolar composition (25% each of Mo, Ta, V, W), a BCC lattice with lattice parameter 3.2 Å, and a cubic simulation box of approximately 50 Å per side. Randomly assign atom types to lattice sites. Save t... | [] | [] |
SC_bat_ltp_001_20260519 | structure_construction | battery | 构建 LiTi₂(PO₄)₃ 的 NASICON 结构（空间群 R-3c），输出为 `ltp_nasicon.cif`。 | [
"struct_build"
] | [] |
SC_bfo_001_20250115 | structure_construction | agnostic | Generate a 3D molecular structure for the bismuth nitrate complex [Bi(NO₃)₃] with Bi coordination number of 6. Save the structure as an XYZ file named `bi_nitrate_complex.xyz` in the current working directory. The structure should contain one Bi atom, three N atoms, and nine O atoms arranged as three nitrate ligands co... | [] | [] |
SC_bilayer_003_20260125 | structure_construction | semiconductor | Retrieve the MoS2 monolayer structure (Materials Project mp-1075496) from the structure database, then construct a bilayer by stacking two copies with an initial interlayer separation of 3.3 Angstroms and applying AB stacking (60 degree rotation or equivalent shift). Write the resulting bilayer structure to mos2_bilaye... | [] | [] |
SC_cat_ads_001_20260523 | structure_construction | catalysis | 在 Pt(111) 2×2 超胞 4 层 slab（15 Å 真空）上，分别构建 H*、HCOO*、COOH* 三种吸附中间体的初始结构，输出为 `Pt111_H.cif`、`Pt111_HCOO.cif`、`Pt111_COOH.cif`。 | [
"struct_surface"
] | [] |
SC_cat_co_orient_001_20260523 | structure_construction | catalysis | 在 Pt(111) 2×2 超胞 4 层 slab（15 Å 真空）上构建 CO 分子 ontop 吸附初始结构，输出为 `Pt111_CO.cif`。 | [
"struct_surface"
] | [] |
SC_chgnet_001_20250626 | structure_construction | battery | Construct a 2×2×2 supercell of the rocksalt structure (space group Fm-3m, a=4.2 Å) with composition Li₁.₁Mn₀.₈Ti₀.₁O₁.₉F₀.₁. Randomly distribute Li, Mn, and Ti on the octahedral cation sites and O and F on the anion sites. Then identify all tetrahedral interstitial sites in the supercell and classify each one as a 0-TM... | [
"struct_transform",
"struct_inspect"
] | [] |
SC_cnt_001_20260522 | structure_construction | agnostic | 请构建一个 (6,6) armchair 型单壁碳纳米管，长度约 2 nm，输出为 `CNT_6_6.cif`。 | [
"struct_build"
] | [] |
SC_cof_2d_to_3d_001_20260629 | structure_construction | polymer | 附件是 COF-300 的结构（dia 拓扑，四面体节点 tetrakis(4-formylphenyl)methane + 对苯二胺连接的 3D COF），请分析其 3D 构型特征并输出 cif，解释为什么四面体节点能产生 3D 框架而非 2D 层状。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/COF-300.cif",
"source_url": "",
"size_bytes": 31222,
"sha256": "4cf7d6861e38707bc3409711de9dbe6ca2cc0915e6ec0ea840a333e9c1058c6a",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_decompose_monomer_001_20260629 | structure_construction | polymer | 附件是 COF-5 的晶体结构（hcb 拓扑，硼酸酯键连接），请把它分解成单体（节点）和连接体（linker），分别输出 xyz 文件。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/COF-5.cif",
"source_url": "",
"size_bytes": 10867,
"sha256": "a9730daf2d73f2f94601a674cc5be9d12983b32f4962cd99162b0435067a6609",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_defect_vacancy_001_20260629 | structure_construction | polymer | 附件是 COF-LZU1 的结构，请构建 2×2 超胞，然后去掉一个连接体分子做空位缺陷，悬挂键用醛基(-CHO)封端，输出完美版和缺陷版的 cif。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/COF-LZU1.cif",
"source_url": "",
"size_bytes": 7573,
"sha256": "f337981fa002a15b35ea4d0b47cbe4e3855b854568ca830ac402834ab3ea001b",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_doping_conjugation_001_20260629 | structure_construction | polymer | 附件是 COF-LZU1 的结构（亚胺键连接的 hcb 拓扑 COF），帮我设计一个修饰方案破坏它的共轭路径但保持框架连通，输出修改前后的结构。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/COF-LZU1.cif",
"source_url": "",
"size_bytes": 7573,
"sha256": "f337981fa002a15b35ea4d0b47cbe4e3855b854568ca830ac402834ab3ea001b",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_hcb_to_sql_001_20260629 | structure_construction | polymer | 附件是 COF-LZU1 的结构（hcb 拓扑，C3 三嗪节点 + C2 对苯二胺连接体，亚胺键），我想把它改成 sql 拓扑（C4 节点），保持亚胺键和相同连接体不变，帮我设计新节点并构建 sql 版本。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/COF-LZU1.cif",
"source_url": "",
"size_bytes": 7573,
"sha256": "f337981fa002a15b35ea4d0b47cbe4e3855b854568ca830ac402834ab3ea001b",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_nonplanar_001_20260629 | structure_construction | polymer | 附件是 TpPa-1 的结构（β-酮烯胺键连接的 hcb 拓扑 2D COF，完全平面），我想让它变成非平面（有褶皱或扭转），但不能断键，帮我想个办法并构建非平面版本。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/TpPa-1.cif",
"source_url": "",
"size_bytes": 8155,
"sha256": "4fac5d2154a3f079f35c1274893c2b0c09f943d74d63ca77cdef883c74ef8ba1",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_pore_functionalization_001_20260629 | structure_construction | polymer | 附件是 COF-LZU1 的结构（hcb 拓扑，亚胺键连接），我想在连接体苯环上接一个 -COOH 基团做金属离子吸附，帮我构建功能化后的结构。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/COF-LZU1.cif",
"source_url": "",
"size_bytes": 7573,
"sha256": "f337981fa002a15b35ea4d0b47cbe4e3855b854568ca830ac402834ab3ea001b",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_sp2_to_sp3_001_20260629 | structure_construction | polymer | 附件是 CTF-1 的结构（三嗪基共价有机框架），把苯环上的一个 sp2 碳改成 sp3（加氢变四面体），输出原始和修改后的 cif。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/CTF-1.cif",
"source_url": "",
"size_bytes": 5245,
"sha256": "c9c8c66e84f9d73a664ea90f4b5b333fa09f9b5da0d1d55126e0936ef7259761",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_cof_stacking_aa_to_ab_001_20260629 | structure_construction | polymer | 附件是 COF-5 的结构（AA 堆积模式），帮我把它转成 AB 堆积（相邻层错位半个晶胞矢量），两个版本都输出 cif。 | [
"struct_build"
] | [
{
"key": "input_structure",
"path": "fixtures/SC_cof_structures/COF-5.cif",
"source_url": "",
"size_bytes": 10867,
"sha256": "a9730daf2d73f2f94601a674cc5be9d12983b32f4962cd99162b0435067a6609",
"distribution": "bundled",
"available_in_repo": true
}
] |
SC_doped_mgo_001_20260525 | structure_construction | agnostic | 构建 4 at.% Al 掺杂的 MgO 超胞（基于 2×2×2 超胞），导出为 `mgo_al_doped.cif`。 | [
"struct_build"
] | [] |
SC_drx_001_20250715 | structure_construction | battery | Construct a 2×2×2 supercell of the disordered rocksalt cathode Li₁.₂₅Mn₀.₄₅Ti₀.₃O₁.₈F₀.₂ (space group Fm-3m, conventional lattice parameter a = 4.156 Å) using pymatgen. The conventional rocksalt cell has 4 cation sites (Wyckoff 4a) and 4 anion sites (Wyckoff 4b). Scale the composition to the 64-atom supercell (32 catio... | [
"struct_transform"
] | [] |
SC_drx_001_20260125 | structure_construction | battery | Construct a 2×2×2 supercell of the disordered rocksalt cathode Li1.2Mn0.2Ti0.4Cr0.2O2 (LMTC02O) with lattice constant 4.1420 Å and space group Fm-3m. The cations (Li, Mn, Ti, Cr) should be randomly distributed on the 4a Wyckoff sites of the rocksalt lattice, and oxygen on the 4b sites. Save the structure as a POSCAR fi... | [
"struct_transform"
] | [] |
SC_ec_fluorination_001_20260525 | structure_construction | battery | 以碳酸乙烯酯 EC (SMILES: C1COC(=O)O1) 为母体，枚举所有将 H 替换为 F 的衍生物（1 个 F、2 个 F、3 个 F 三种情况），考虑对称性去重。将去重后的所有 unique SMILES 写入 `ec_fluorinated.csv`（含列 name, smiles, n_fluorine），并为每个衍生物生成 3D 构象文件放入 `structures/` 目录。 | [
"struct_build"
] | [] |
SC_elec_004_20260520 | structure_construction | catalysis | 构建 CO 在 Ag(001) 表面的初始吸附结构：3×3 超胞，4 层 slab，真空 15 Å，CO 置于顶层 ontop 位 C 端朝下，初始距离约 2 Å。输出 `bare_slab.vasp`、`CO_molecule.vasp`、`adsorbed_system.vasp`。 | [
"struct_surface"
] | [] |
SC_fcc_001_20260508 | structure_construction | agnostic | Construct the Cu2NiZn ternary alloy structure (prototype for structure 4a in Ceder et al. 1994) on an fcc-derived tetragonal lattice. The structure has space group P4/mmm with 4 atoms in the primitive unit cell. In this structure, the minority species (Ni and Zn) are ordered in one of the (001) planes, while Cu occupie... | [] | [] |
SC_fcc_002_20260508 | structure_construction | agnostic | Construct the CdPt2Zn ternary alloy structure (prototype for structure 4c in Ceder et al. 1994) on an fcc-derived tetragonal lattice. The structure has space group P4/mmm with 4 atoms in the primitive unit cell. In this structure, Cd and Zn each occupy their own distinct (001) plane, alternating with pure Pt (001) plan... | [] | [] |
SC_gaas_001_20250618 | structure_construction | semiconductor | Retrieve the bulk GaAs structure (zinc blende, F-43m, Materials Project mp-2534) from the structure database, then construct a 32-atom GaAs supercell with one Ga vacancy. Save the defect structure as gaas_vga_defect.vasp in POSCAR format in the working directory. | [] | [] |
SC_gnr_001_20250618 | structure_construction | semiconductor | Construct a hydrogen-passivated armchair graphene nanoribbon (12-AGNR) with 12 dimer lines. The bulk C-C bond length is 1.424 Å, and edge C-C bonds should be shortened by approximately 3.4%. Save the structure as a POSCAR file named `12_agnr.POSCAR` in the current working directory. | [] | [] |
SC_gnr_002_20250618 | structure_construction | semiconductor | Construct a hydrogen-passivated zigzag graphene nanoribbon (12-ZGNR) with 12 zigzag chains across the width. Use a C-C bond length of 1.42 Å in the bulk. Save the structure as a POSCAR file named `12_zgnr.POSCAR` in the current working directory. | [] | [] |
SC_graphene_001_20260522 | structure_construction | agnostic | 构建单层石墨烯的单胞结构，晶格常数 a = 2.46 Å，层间真空层 15 Å，导出为 `graphene.cif`。 | [
"struct_build"
] | [] |
SC_hbn_001_20250618 | structure_construction | semiconductor | Construct a single-layer graphene structure in a hexagonal unit cell using Python/pymatgen. Use the lattice parameter a = 2.445 A and include at least 12 A of vacuum along the c-axis. The unit cell should contain exactly two carbon atoms at the standard graphene sublattice positions. Write the structure to a file named... | [] | [] |
SC_interface_001_20260525 | structure_construction | semiconductor | 请构建 AlN(0001) / MoO₃(010) 异质结界面结构。
要求：
1. 分别切出两种材料的合适表面 slab
2. 进行晶格匹配，应变控制在 5% 以内，优先选择面积最小的匹配方案
3. 将两个 slab 堆叠形成界面结构
4. 输出最终结构为 `interface_AlN_MoO3.cif` | [
"struct_surface",
"struct_build",
"meta_database"
] | [] |
SC_l10feni_001_20250618 | structure_construction | alloy | Construct the L1₀-ordered FeNi (tetrataenite) crystal structure in its simple tetragonal representation. The parent fcc lattice parameter is a = 3.57 Å and c/a = 1. Save the structure as a POSCAR file named `l10_feni.vasp` in the current directory. | [] | [] |
SC_latp_composition_001_20260525v2 | structure_construction | battery | 基于 LiTi₂(PO₄)₃ 的 R-3c 单胞（Z=6），构建 Li₁.₁₅Al₀.₁₅Ti₁.₈₅(PO₄)₃ 掺杂结构，输出为 `LATP_x015.cif`。
| [
"struct_build"
] | [] |
SC_llzo_001_20260113 | structure_construction | agnostic | Construct the cubic Li7La3Zr2O12 (LLZO) garnet structure with space group Ia-3d (No. 230) using an 8-formula-unit conventional supercell. Apply site occupancy factors of 0.417 for Li(1) on the 24d tetrahedral site and 0.479 for Li(2) on the 96h octahedral site. Save the structure to a file named llzo_cubic.cif in the c... | [
"eng_vasp"
] | [] |
SC_matgen_001_20250610 | structure_construction | battery | Construct the O3-type layered LiCoO2 crystal structure in the R-3m space group (No. 166) using pymatgen. Use lattice parameters a = 2.82 Å, c = 14.05 Å. Place Li at 3a (0,0,0), Co at 3b (0,0,0.5), and O at 6c (0,0,0.25). Write the structure to a file named `li_coo2_poscar` in the working directory. | [
"struct_build"
] | [] |
SC_matgen_002_20250610 | structure_construction | battery | Starting from an O3-type LiCoO2 structure in R-3m space group (a = 2.82 Å, c = 14.05 Å), construct a 3×3×1 supercell and substitute Li with Na. Then remove exactly half of the Na atoms to create the √3×√3 vacancy ordering pattern at x_Na = 1/2, where Na ions and vacancies alternate in a hexagonal pattern within each Na... | [] | [] |
SC_mno2_001_20250618 | structure_construction | battery | Construct the β-MnO2 (pyrolusite) crystal structure using pymatgen. Space group is P42/mnm (No. 136). Experimental lattice parameters: a=4.39 Å, b=4.39 Å, c=2.871 Å. Use the standard rutile-type Wyckoff positions (Mn at 2a, O at 4f with x=0.305). Save the structure to beta_mno2.cif. | [] | [] |
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