Papers › An invertible crystallographic representation for general inverse design of inorganic...

An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties

15 May 2020arXiv:2005.07609archive 2025-07-28

Zekun Ren, Siyu Isaac Parker Tian, Juhwan Noh, Felipe Oviedo, Guangzong Xing, Jiali Li, Qiaohao Liang, Ruiming Zhu, Armin G. Aberle, Shijing Sun, Xiaonan Wang, Yi Liu, Qianxiao Li, Senthilnath Jayavelu, Kedar Hippalgaonkar, Yousung Jung, Tonio Buonassisi

Realizing general inverse design could greatly accelerate the discovery of new materials with user-defined properties. However, state-of-the-art generative models tend to be limited to a specific composition or crystal structure. Herein, we present a framework capable of general inverse design (not limited to a given set of elements or crystal structures), featuring a generalized invertible representation that encodes crystals in both real and reciprocal space, and a property-structured latent space from a variational autoencoder (VAE). In three design cases, the framework generates 142 new crystals with user-defined formation energies, bandgap, thermoelectric (TE) power factor, and combinations thereof. These generated crystals, absent in the training database, are validated by first-principles calculations. The success rates (number of first-principles-validated target-satisfying crystals/number of designed crystals) ranges between 7.1% and 38.9%. These results represent a significant step toward property-driven general inverse design using generative models, although practical challenges remain when coupled with experimental synthesis.

Code

Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.

Code Syntology ran Syntology

7 samples harvested; 0 ran; 0 honoured the contract we drafted; 7 have no recorded run. Read from Syntology's graph 2026-09-24; that is when this build read the record, not when the samples ran.

Licence: 0 of the 7 samples are pointer only, meaning Syntology does not serve that copy's text. This page shows no code text for any sample; each one links to its file in the repository.

Harvested from PV-Lab/FTCP. “Ran” means the sample executed on a synthesized input. It does not mean the output is correct, and nothing here reproduces the paper's results. “Honoured” and “violated” refer to a contract Syntology drafted from the code itself; “our draft was wrong” and “fixture could not drive it” are failures of Syntology's instrument, not of the code.

Each sample ends with its code_sha256, Syntology's identity for that exact code. An agent fetches the stored sample with Syntology's MCP tool get_code(code_sha256="…") (how to connect); click an identity to copy that call.

Repository labels, per sample. official repository: The archive marks this repository official for the paper. named in the paper: The archive records that the paper mentions this repository; it is not marked official. community (archive-listed): In the archive's code links for this paper, not marked official and not recorded as mentioned in the paper. found in paper text by Syntology: Syntology found this repository in the paper's own text; whether it is the authors' implementation is not asserted. community: Not in the archive's code links for this paper; a community repository Syntology harvested. Samples from a repository marked official are listed first. Licence labels name the repository's licence as recorded at harvest. “Pointer only” means Syntology does not serve that copy's text, for one of four reasons: no licence file was found; the licence was not identified; the licence is recorded as permissive but that copy's record is not marked cleared; or the licence is outside the permissive list Syntology serves text under (MIT, Apache-2.0, BSD and similar). Some licences outside that list permit redistribution, such as WTFPL, and GPL-3.0 under its conditions; they are simply not on the list. Hover a licence label for the reason. File links open the file on GitHub at the default branch, which may have changed since the harvest.

Results from the paper archive 2025-07-28

No leaderboard rows for this paper in the archive.

Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections