You should read Section 4.5 of Olsson's book Algebraic Spaces and Stacks.
The notion of a site is a piece of category theory with no intrinsic geometry, so it doesn't really make sense to ask for a geometric description of torsors for a general site.
However, in the concrete geometric contexts where site theory is typically applied, you can generalize definition 3). It will always imply definitions 1)-2) (which are always equivalent, essentially by the definition of Čech cohomology), but the converse becomes a non-trivial question about descent.
Let's assume you have some category $\mathscr{S}$ of spaces and to each object $X$ of $\mathscr{S}$, you attach a site $\mathrm{Op}(X)$ consisting of a certain full subcategory of $\mathscr{S}/X$ (e.g. the site of open subsets of a topological space, the site of étale maps into a scheme/algebraic space/DM stack, etc). Let's also assume that for a morphism $f \colon X \rightarrow Y$, the pullback map $U \mapsto f^{-1} U := U \times_Y X$ defines a continuous morphism of sites $f \colon \mathrm{Op}(X) \rightarrow \mathrm{Op}(Y)$, i.e. that if $U$ is an object of $\mathrm{Op}(X)$, then $f^{-1} U$ is an object of $\mathrm{Op}(Y)$ and that covers pull back to covers. (There are interesting contexts where this is not true, e.g. the crystalline or lisse-étale sites; in such cases, you need to be extremely careful!)
Moreover, assume that to any map of spaces $f \colon X \rightarrow Y$, the presheaf $h_X$ on $\mathrm{Op}(Y)$ defined by $U \mapsto \mathrm{Mor}_Y(U, X)$ is a sheaf, where $\mathrm{Mor}$ is the set of morphisms in $\mathscr{S}$. We say that $X$ represents the sheaf $h_X$ (note that $X$ might not be unique; the Yoneda lemma would only apply if $X$ is an object of $\mathrm{Op}(X)$).
If you want to state this abstractly, we're requiring that we have a fibered category over $\mathscr{S}$ with fiber $X \mapsto \mathrm{Op}(X)$, that this is a full subcategory of the natural fibration $X \mapsto \mathscr{S}/X$ with the same notion of pullbacks, and that this fibration satisfies the stack/descent condition for morphisms.
If $\mathcal{G}$ is a sheaf of groups on $\mathrm{Op}(X)$, the equivalent definitions 1) and 2) give a notion of when a sheaf $\mathcal{P}$ on $\mathrm{Op}(X)$ is a $\mathcal{G}$-torsor.
On the other hand, if $G$ is a group object in $\mathscr{S}/X$, we can make the following geometric notion of a $G$-torsor: a $G$-torsor is a map $P \rightarrow X$ in $\mathscr{S}$ with an action of $G$ given by a map $\rho \colon G \times_X P \rightarrow P$ (which is compatible with multiplication on $G$ in the sense that the evident diagrams commute) such that:
- The map $(1, \rho) \colon G \times_X P \rightarrow P \times_X P$ is an isomorphism.
- There is a covering $\{U_\alpha\}$ in $\mathrm{Op}(X)$ such that the map $P \times_X U_\alpha \rightarrow U_\alpha$ has a section (pulling back the isomorphism from point 1. along this section then gives an isomorphism $G \times_X U_\alpha \rightarrow P \times_X U_\alpha$).
Now, the sheaf $h_G$ is a sheaf of groups on $\mathrm{Op}(X)$, and the sheaf $h_P$ is a $h_G$-torsor in the sheaf-theoretic sense. Now, it makes sense to ask the following question:
If $G$ is a group object in $\mathscr{S}/X$ and $\mathscr{P}$ is an $h_G$-torsor, is there some $G$-torsor $P$ in $\mathscr{S}/X$ such that $\mathscr{P} = h_P$?
This is now a question of descent in $\mathscr{S}$.
Namely, since $\mathscr{P}$ is an $h_G$-torsor, we may find a covering $\{U_\alpha\}$ in $\mathrm{Op}(X)$ such that for each $\alpha$, we may choose a trivialization $h_G|_{U_\alpha} \simeq \mathscr{P}|_{U_\alpha}$. Therefore, $\mathscr{P}|_{U_\alpha}$ is represented by the trivial geometric $G|_{U_\alpha}$-torsor $P_\alpha = G|_{U_\alpha} \rightarrow U_\alpha$, with $G|_{U_\alpha}$-action given by left multiplication. The descent data for $\mathscr{P}$ gives us a Čech cocycle $(g_{\alpha \beta})$ with $g_{\alpha \beta} \in h_G(U_{\alpha, \beta}) = \mathrm{Mor}_X(U_{\alpha, \beta}, G)$, where $U_{\alpha, \beta} = U_\alpha \times_X U_\beta$. This is the same thing as a $G|_{U_{\alpha, \beta}}$-equivariant isomorphism $P_\alpha|_{U_{\alpha, \beta}} \rightarrow P_\beta|_{U_{\alpha, \beta}}$ in $\mathscr{S}/U_{\alpha, \beta}$. In particular, these isomorphisms satisfy the triple overlap condition because $(g_{\alpha \beta})$ is a cocycle.
If this descent datum is effective, then there is an object $P$ of $\mathscr{S}/X$ representing $\mathscr{P}$. This will always be a geometric $G$-torsor (note that this doesn't immediately follow from the Yoneda lemma, since $G$ and $P$ may not be objects of $\mathrm{Op}(X)$):
The action maps $\rho_\alpha \colon G|_{U_\alpha} \times_X P_\alpha \rightarrow P_\alpha$ glue to a map $\rho \colon G \times_X P \rightarrow P$: apply the fact that representable presheaves are sheaves to the open cover $\{G|_{U_\alpha} \times_X P_\alpha\}$ of $G \times P$. Moreover, the same argument shows that the map $(1, \rho) \colon G \times_X P \rightarrow P \times_X P$ is an isomorphism.
When you're dealing with topological spaces and open subsets, descent is always effective (in abstract terminology, the fibration $X \rightarrow (\mathscr{S}/X)$ is a stack). This is often not true in algebraic geometry!
For example, let's take $\mathscr{S}$ to be the category of schemes with the fppf topology. If $G \rightarrow X$ is affine, then we know that fppf descent is effective, and thus any sheaf-theoretic torsor $\mathscr{P}$ is represented by a geometric torsor $P \rightarrow X$. This is also true (it's a hard result of Raynaud) if $X$ is Dedekind and $G \rightarrow X$ is an abelian scheme, but it can fail in general. See this MO question and section III.4 of Milne's book Etale Cohomology.
It's a hard theorem of Artin (using the full force of his deformation-theoretic representation criteria for algebraic spaces) that fppf descent is effective for algebraic spaces, so we can in fact represent all sheaf-theoretic torsors for a group algebraic space $G$ by geometric torsors which are algebraic spaces. (See Tag 04SJ in the Stacks Project).
Edit Since you mention it in the question, I should add that this whole conversation should carry over essentially verbatim in a higher-categorical context (for example, you could replace the group $G$ by $BG$, and then talk about $G$-gerbes instead of torsors and look at cohomology in degree $2$). I'm not an expert in these things, but certainly Lurie discusses the matter comprehensively in Higher Topos Theory.