如何解决Pluto Notebook中ThreeBodyTB晶体结构绘图转换错误？

你遇到的错误是因为Plots.jl没有内置支持ThreeBodyTB的crystal自定义类型的绘图接口，直接调用plot()会无法识别该类型的数据。以下是两种可行的解决方案：

方案1：使用ThreeBodyTB内置的绘图函数 #

ThreeBodyTB库提供了专门用于绘制晶体结构的plot_crystal函数，替换原生plot()即可：

using Plots, ThreeBodyTB
begin
    A = [0 2.73 2.73; 2.73 0 2.73; 2.73 2.73 0] #angstrom lattice vectors
    pos = [0 0 0; 0.25 0.25 0.25]               #crystal coordinates
    atoms = ["Al", "P"]                         #strings or symbols are fine
    c = makecrys(A, pos, atoms)
end

c222 = c * [2,2,2]

# 调用库内置的晶体绘图函数
plot_crystal(c222)

方案2：手动提取坐标用Plots绘制 #

如果需要更自定义的绘图样式，可以手动从crystal结构体中提取原子的笛卡尔坐标，再用Plots的散点图和线图绘制：

using Plots, ThreeBodyTB
begin
    A = [0 2.73 2.73; 2.73 0 2.73; 2.73 2.73 0] #angstrom lattice vectors
    pos = [0 0 0; 0.25 0.25 0.25]               #crystal coordinates
    atoms = ["Al", "P"]                         #strings or symbols are fine
    c = makecrys(A, pos, atoms)
end

c222 = c * [2,2,2]

# 转换晶体坐标为笛卡尔坐标
cart_coords = [c222.latvecs * pos for pos in eachcol(c222.positions)]
x = [coord[1] for coord in cart_coords]
y = [coord[2] for coord in cart_coords]
z = [coord[3] for coord in cart_coords]

# 绘制原子散点
scatter(x, y, z, label=reshape(c222.atoms, :), markersize=10, legend=:outerright)

# 绘制晶格框架
lat = c222.latvecs
for i in 0:1, j in 0:1, k in 0:1
    start = [i,j,k]' * lat
    for vec in eachcol(lat)
        end_pt = start + vec
        plot!([start[1], end_pt[1]], [start[2], end_pt[2]], [start[3], end_pt[3]], color=:black, label="")
    end
end

内容的提问来源于stack exchange，提问作者İdil Bali