A non-orthogonal representation of the chemical space

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Cerqueira, Tiago F. T., Wang, Haichen, Botti, Silvana, Marques, Miguel A. L.
Format:	Preprint
Published:	2024
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Universal Machine Learning Potentials under Pressure
by: Loew, Antoine, et al.
Published: (2025)

High-throughput study of electrical conductivity in ordered metals
by: da Silva, Thalis H. B., et al.
Published: (2026)

Universal Machine Learning Interatomic Potentials are Ready for Phonons
by: Loew, Antoine, et al.
Published: (2024)

Universal Machine Learning Potential for Systems with Reduced Dimensionality
by: Benedini, Giulio, et al.
Published: (2025)

Generative AI for Crystal Structures: A Review
by: De Breuck, Pierre-Paul, et al.
Published: (2025)

Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions
by: Kawashima, Nico, et al.
Published: (2026)

High-throughput study of kagome compounds in the AV3Sb5 family
by: da Silva, Thalis H. B., et al.
Published: (2025)

AI-Driven Expansion and Application of the Alexandria Database
by: Cavignac, Théo, et al.
Published: (2025)

Favorable band alignment for photocatalysis at the strontium germanate interface with silicon
by: Rauch, Tomáš, et al.
Published: (2022)

Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids
by: Aouina, Ayoub, et al.
Published: (2026)

A generative material transformer using Wyckoff representation
by: De Breuck, Pierre-Paul, et al.
Published: (2025)

Real-time simulations of laser-induced electron excitations in crystalline ZnO
by: Chen, Xiao, et al.
Published: (2025)

In-architecture X-ray assisted C-Br dissociation for on-surface fabrication of diamondoid chains
by: Wang, Yan, et al.
Published: (2024)

Enumeration and representation theory of spin space groups
by: Chen, Xiaobing, et al.
Published: (2023)

Quantum Spin Supersolid as a precursory Dirac Spin Liquid in a Triangular Lattice Antiferromagnet
by: Jia, Haichen, et al.
Published: (2023)

Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
by: Sanna, Antonio, et al.
Published: (2025)

Are diffusion models ready for materials discovery in unexplored chemical space?
by: Kim, Sanghyun, et al.
Published: (2025)

Multiscale simulation of spatially correlated microstructure via a latent space representation
by: Jones, Reese E., et al.
Published: (2024)

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets
by: Huaman, Angiolo, et al.
Published: (2025)

Unconventional cross sections in zinc phosphide nanowires grown using exclusively earth-abundant components
by: Steinvall, Simon Escobar, et al.
Published: (2025)

GPUTB-2:An efficient E(3) network method for learning high-precision orthogonal Hamiltonian
by: Wang, Yunlong, et al.
Published: (2026)

On the chemical potential and grand potential density of solids under non-hydrostatic stress
by: Sprik, Michiel
Published: (2024)

Antisymmetry rules of response properties in certain chemical spaces
by: Shiraogawa, Takafumi, et al.
Published: (2025)

Electronic structure reorganization in MPS3 via d-shell-selective alkali metal doping
by: Nitschke, Jonah Elias, et al.
Published: (2025)

Surface reconstruction and orthogonal decoupling in SrAl4 and EuAl4
by: Li, Tongrui, et al.
Published: (2025)

Discovery of oxide Li-conducting electrolytes in uncharted chemical space via topology-constrained crystal structure prediction
by: Hwang, Seungwoo, et al.
Published: (2025)

Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study
by: Mariano, Lorenzo A., et al.
Published: (2024)

Disentangling magnetic and optical contributions in ultrafast dynamics of antiperovskite non-collinear antiferromagnets
by: Kimak, J., et al.
Published: (2026)

Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space
by: Vasylenko, Andrij, et al.
Published: (2025)

Cathodoluminescence Analysis of Defects and Grain Boundaries in Zn3P2 Thin Films Grown on Graphene by MOVPE and MBE
by: Hagger, Thomas, et al.
Published: (2026)

Multistep magnetization switching in orthogonally twisted ferromagnetic monolayers
by: Boix-Constant, Carla, et al.
Published: (2023)

UV photodetectors and field-effect transistors based on $β$-Ga$_2$O$_3$ nanomembranes produced by ion-beam-assisted exfoliation
by: Pedro, Miguel Cardoso, et al.
Published: (2025)

Spectra-orthogonal optical anisotropy in wafer-scale molecular crystal monolayers
by: Chowdhury, Tomojit, et al.
Published: (2025)

Accurate grain boundary plane distributions for textured microstructures from stereological analysis of orthogonal two-dimensional electron backscatter diffraction orientation maps
by: Folwarczny, Martin, et al.
Published: (2025)

Polarization entanglement enabled by orthogonally stacked van der Waals NbOCl2 crystals
by: Guo, Qiangbing, et al.
Published: (2024)

Unifying the description of hydrocarbons and hydrogenated carbon materials with a chemically reactive machine learning interatomic potential
by: Ibragimova, Rina, et al.
Published: (2024)

Enhanced superconductivity in X4H15compounds via hole-doping at ambient pressure
by: Gao, Kun, et al.
Published: (2025)

Faster grain-boundary diffusion with a higher activation enthalpy than bulk diffusion in ionic space-charge layers
by: Kielgas, Timon F., et al.
Published: (2026)

Wannier interpolation of reciprocal-space periodic and non-periodic matrix elements in the optimally smooth subspace
by: Volpato, Giulio, et al.
Published: (2024)

if (filemtime($filename) + $maxlifetime < time()) { unlink($filename); $count++; } } return $count; } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ protected function saveSession($sessId, $data): bool { $sessFile = $this->path . '/sess_' . $sessId; if ($handle = fopen($sessFile, 'w')) { $return = false; // Lock the file for exclusive access to avoid issues with multiple // processes writing session simultaneously: if (flock($handle, LOCK_EX)) { $return = fwrite($handle, $data); // Make sure that there's no trailing data by truncating the file to // the correct length: ftruncate($handle, strlen($data)); fflush($handle); flock($handle, LOCK_UN); } fclose($handle); if ($return !== false) { return true; } } // If we got this far, something went wrong with the file output... // It is tempting to throw an exception here, but this code is called // outside of the context of exception handling, so all we can do is // echo a message.

// Anecdotal testing Today and Yesterday seems to indicate destroy() // is called by the garbage collector and everything is good. // Something to keep in mind though. return 0; } /** * Write function that is called when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ public function write($sessId, $data): bool { if ($this->writesDisabled) { return true; } return $this->saveSession($sessId, $data); } /** * A function that is called internally when session data is to be saved. * * @param string $sessId The current session ID * @param string $data The session data to write * * @return bool */ abstract protected function saveSession($sessId, $data): bool; }

* * @return void */ public function writeClose() { // The assumption is that we're using PHP's ext/session. // session_write_close() will actually overwrite $_SESSION with an // empty array on completion -- which leads to a mismatch between what // is in the storage object and $_SESSION. To get around this, we // temporarily reset $_SESSION to an array, and then re-link it to // the storage object. // // Additionally, while you _can_ write to $_SESSION following a // session_write_close() operation, no changes made to it will be // flushed to the session handler. As such, we now mark the storage // object isImmutable. $storage = $this->getStorage(); if (! $storage->isImmutable()) { $_SESSION = $storage->toArray(true); session_write_close(); $storage->fromArray($_SESSION); $storage->markImmutable(); } } /** * Attempt to set the session name * * If the session has already been started, or if the name provided fails * validation, an exception will be raised. * * @param string $name * @return SessionManager * @throws Exception\InvalidArgumentException */ public function setName($name) { if ($this->sessionExists()) { throw new Exception\InvalidArgumentException( 'Cannot set session name after a session has already started'

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
ui	"standard"
language	"en"
VUFIND_SESSION	"a5738a277746488b1f7aefb35f6d1152"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790843614.7307 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "a5738a277746488b1f7aefb35f6d1152" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1433}
SessionHelper	Laminas\Stdlib\ArrayObject {#1759}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"ui=standard; language=en; VUFIND_SESSION=a5738a277746488b1f7aefb35f6d1152"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.147"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"53727"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2406_19761/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2406_19761/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790843614.7247
REQUEST_TIME	1790843614

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Environment & details:

GET Data empty

POST Data empty

Files empty

Key	Value
ui	"standard"
language	"en"
VUFIND_SESSION	"a5738a277746488b1f7aefb35f6d1152"

Session

Key	Value
__Laminas	array:2 [`"_REQUEST_ACCESS_TIME" => 1790843614.7307 "_VALID" => array:1 [ "Laminas\Session\Validator\Id" => "a5738a277746488b1f7aefb35f6d1152" ]`]
SessionState	Laminas\Stdlib\ArrayObject {#938}
FlashMessenger	Laminas\Stdlib\ArrayObject {#1433}
SessionHelper	Laminas\Stdlib\ArrayObject {#1759}

Server/Request Data

Key	Value
REDIRECT_VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
REDIRECT_HTTPS	"on"
REDIRECT_SSL_TLS_SNI	"info.umar.mx"
REDIRECT_STATUS	"200"
VUFIND_LOCAL_DIR	"/usr/local/vufind/local"
HTTPS	"on"
SSL_TLS_SNI	"info.umar.mx"
HTTP_ACCEPT	"/"
HTTP_USER_AGENT	"Mozilla/5.0 AppleWebKit/537.36 (KHTML, like Gecko; compatible; ClaudeBot/1.0; +claudebot@anthropic.com)"
HTTP_COOKIE	"ui=standard; language=en; VUFIND_SESSION=a5738a277746488b1f7aefb35f6d1152"
HTTP_ACCEPT_ENCODING	"gzip, br, zstd, deflate"
HTTP_HOST	"info.umar.mx"
PATH	"/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/snap/bin"
SERVER_SIGNATURE	"<address>Apache/2.4.66 (Ubuntu) Server at info.umar.mx Port 443</address>\n"
SERVER_SOFTWARE	"Apache/2.4.66 (Ubuntu)"
SERVER_NAME	"info.umar.mx"
SERVER_ADDR	"200.23.222.19"
SERVER_PORT	"443"
REMOTE_ADDR	"216.73.216.147"
DOCUMENT_ROOT	"/usr/local/vufind/public"
REQUEST_SCHEME	"https"
CONTEXT_PREFIX	""
CONTEXT_DOCUMENT_ROOT	"/usr/local/vufind/public"
SERVER_ADMIN	"admin@localhost"
SCRIPT_FILENAME	"/usr/local/vufind/public/index.php"
REMOTE_PORT	"53727"
REDIRECT_URL	""" /Record/\n arxiv_https___arxiv_org_abs_2406_19761/Similar """
GATEWAY_INTERFACE	"CGI/1.1"
SERVER_PROTOCOL	"HTTP/1.1"
REQUEST_METHOD	"GET"
QUERY_STRING	""
REQUEST_URI	"/Record/%0Aarxiv_https___arxiv_org_abs_2406_19761/Similar"
SCRIPT_NAME	"/index.php"
PHP_SELF	"/index.php"
REQUEST_TIME_FLOAT	1790843614.7247
REQUEST_TIME	1790843614

Environment Variables empty

Registered Handlers

0. Whoops\Handler\PrettyPageHandler

Similar Items

Similar Items

Environment & details:

Environment & details: