Ecosyste.ms: Papers
An open API service providing mapping between scientific papers and software projects that are mentioned in them.
All mentions data is based on the CZI Software Mentions dataset.
Projects: pypi: pymatgen
https://packages.ecosyste.ms/registries/pypi.org/packages/pymatgen
Python Materials Genomics is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project (https://materialsproject.org).
367 versions
Latest release: about 1 year ago
147 dependent packages
130,600 downloads last month
Papers Mentioning pymatgen 47
10.1039/d0sc05337f
A data-driven perspective on the colours of metal–organic frameworksCited by: 14
Author(s): Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher P. Ireland, Luc Patiny, Berend Smit
Software Mentions: 14
Published: almost 4 years ago
10.1038/s41597-020-00638-4
AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenanceCited by: 117
Author(s): Sebastiaan P. Huber, Spyros Zoupanos, Martin Uhrin, Leopold Talirz, Leonid Kahle, Rico Häuselmann, Dominik Gresch, Tiziano Müller, Aliaksandr V. Yakutovich, Casper Welzel Andersen, Francisco Ramirez, Carl S. Adorf, Fernando Gargiulo, Snehal Kumbhar, Elsa Passaro, Conrad Johnston, Andrius Merkys, Andrea Cepellotti, Nicolas Mounet, Nicola Marzari, Boris Kozinsky, Giovanni Pizzi
Software Mentions: 9
Published: over 4 years ago
10.1039/d0sc01101k
Autonomous intelligent agents for accelerated materials discoveryCited by: 46
Author(s): Joseph H. Montoya, Kirsten T. Winther, Raul A. Flores, Thomas Bligaard, Jens Strabo Hummelshøj, Muratahan Aykol
Software Mentions: 8
Published: almost 5 years ago
10.1016/j.dib.2021.106968
Dataset on structure and physical properties of stable diatomic systems based on van der Waals density functional methodCited by: 2
Author(s): Kiyou Shibata, Eiki Suzuki, Teruyasu Mizoguchi
Software Mentions: 7
Published: over 3 years ago
10.1107/S1600576715022396
<i>COD::CIF::Parser</i>: an error-correcting CIF parser for the Perl languageCited by: 131
Author(s): Andrius Merkys, Antanas Vaitkus, Justas Butkus, Mykolas Okulič-Kazarinas, Visvaldas Kairys, S. Gražulis
Software Mentions: 6
Published: almost 9 years ago
10.1038/s41597-020-0474-y
High-throughput screening platform for solid electrolytes combining hierarchical ion-transport prediction algorithmsCited by: 87
Author(s): Bing He, Shuting Chi, Anjiang Ye, Penghui Mi, Liwen Zhang, Bowei Pu, Zheyi Zou, Yunbing Ran, Qian Zhao, Da Wang, Wenqing Zhang, Jing‐Tai Zhao, Stefan Adams, Maxim Avdeev, Siqi Shi
Software Mentions: 5
Published: over 4 years ago
10.1038/s41597-020-0407-9
An automatically curated first-principles database of ferroelectricsCited by: 33
Author(s): Tess Smidt, Stephanie Mack, Sebastian E. Reyes‐Lillo, Anubhav Jain, Jeffrey B. Neaton
Software Mentions: 5
Published: almost 5 years ago
10.1038/s41597-021-00936-5
Database of ab initio L-edge X-ray absorption near edge structureCited by: 14
Author(s): Yiming Chen, Chi Chen, Zheng Chen, Shyam Dwaraknath, Matthew K. Horton, Jordi Cabana, J. J. Rehr, John Vinson, Alan Dozier, J. J. Kas, Kristin A. Persson, Shyue Ping Ong
Software Mentions: 5
Published: over 3 years ago
10.1038/s41597-021-00974-z
OPTIMADE, an API for exchanging materials dataCited by: 42
Author(s): Casper Welzel Andersen, Rickard Armiento, Evgeny Blokhin, Gareth Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, S. Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian‐Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Süleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, V. Hegde, Matthew K. Horton, P. Huck, Georg Huhs, Jens Strabo Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas A. R. Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel T. Speckhard, Martin Uhrin, Antanas Vaitkus, P. Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Software Mentions: 5
Published: over 3 years ago
10.1186/s13321-016-0129-3
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystalsCited by: 263
Author(s): Kirill Okhotnikov, Thibault Charpentier, Sylvian Cadars
Software Mentions: 5
Published: over 8 years ago
10.1038/sdata.2018.151
High-throughput computational X-ray absorption spectroscopyCited by: 86
Author(s): Kiran Mathew, Zheng Chen, Donald Winston, Chi Chen, Alan Dozier, J. J. Rehr, Shyue Ping Ong, Kristin A. Persson
Software Mentions: 4
Published: over 6 years ago
10.1038/sdata.2017.127
Machine-learned and codified synthesis parameters of oxide materialsCited by: 118
Author(s): Edward Kim, Kevin Huang, Alex Tomala, Sara Matthews, Emma Strubell, Adam Saunders, Andrew McCallum, Elsa Olivetti
Software Mentions: 4
Published: over 7 years ago
10.3390/ma13061377
The Critical Raw Materials in Cutting Tools for Machining Applications: A ReviewCited by: 72
Author(s): A. Rizzo, Saurav Goel, Maria Luisa Grilli, Iglesias Rodríguez, L. Jaworska, Vjačeslavs Lapkovskis, Pavel Novák, Bogdan Postolnyi, D. Valerini
Software Mentions: 3
Published: almost 5 years ago
10.1016/j.patter.2020.100013
Random Forest Models for Accurate Identification of Coordination Environments from X-Ray Absorption Near-Edge StructureCited by: 40
Author(s): Zheng Chen, Chi Chen, Yiming Chen, Shyue Ping Ong
Software Mentions: 3
Published: over 4 years ago
10.1038/sdata.2017.85
An ab initio electronic transport database for inorganic materialsCited by: 127
Author(s): Francesco Ricci, Wei Chen, Umut Aydemir, G. Jeffrey Snyder, Gian‐Marco Rignanese, Anubhav Jain, Geoffroy Hautier
Software Mentions: 3
Published: over 7 years ago
10.1038/sdata.2016.54
High-throughput ab-initio dilute solute diffusion databaseCited by: 91
Author(s): Haonan Wu, Tam Mayeshiba, Dane Morgan
Software Mentions: 3
Published: over 8 years ago
10.1080/14686996.2017.1401424
ChemTS: an efficient python library for <i>de novo</i> molecular generationCited by: 170
Author(s): Xiufeng Yang, Jinzhe Zhang, Kazuki Yoshizoe, Kei Terayama, Koji Tsuda
Software Mentions: 3
Published: about 7 years ago
10.1038/s41597-021-00986-9
Quantum chemical calculations of lithium-ion battery electrolyte and interphase speciesCited by: 16
Author(s): Evan Walter Clark Spotte-Smith, Samuel M. Blau, Xiaowei Xie, H. Patel, Mingjian Wen, Brandon M. Wood, Shyam Dwaraknath, Kristin A. Persson
Software Mentions: 2
Published: over 3 years ago
10.1039/d1mh00017a
Metastable Ta<sub>2</sub>N<sub>3</sub> with highly tunable electrical conductivity <i>via</i> oxygen incorporationCited by: 5
Author(s): Chunsheng Jiang, Laura I. Wagner, Matthew K. Horton, Johanna Eichhorn, Tim Rieth, Viktoria F. Kunzelmann, Max Kraut, Yanbo Li, Kristin A. Persson, Ian D. Sharp
Software Mentions: 2
Published: almost 4 years ago
10.3390/ma14010077
DFT Study of MAX Phase Surfaces for Electrocatalyst Support Materials in Hydrogen Fuel CellsCited by: 6
Author(s): Jonathan Gertzen, Pieter Levecque, Tokoloho Rampai, Tracey van Heerden
Software Mentions: 2
Published: almost 4 years ago
10.3390/molecules25214875
Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational ScreeningCited by: 8
Author(s): Momin Ahmad, Yi Luo, Christof Wöll, Manuel Tsotsalas, Alexander Schug
Software Mentions: 2
Published: about 4 years ago
10.34133/2020/6375171
Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric MaterialsCited by: 29
Author(s): Maxwell Dylla, Alexander Dunn, Shashwat Anand, Anubhav Jain, G. Jeffrey Snyder
Software Mentions: 2
Published: almost 5 years ago
10.1038/sdata.2015.9
Charting the complete elastic properties of inorganic crystalline compoundsCited by: 613
Author(s): M. de Jong, Wei Chen, Thomas Angsten, Anubhav Jain, Randy Notestine, Anthony Gamst, Marcel H. F. Sluiter, Chaitanya Krishna Ande, Sybrand van der Zwaag, José J. Plata, Cormac Toher, Stefano Curtarolo, Gerbrand Ceder, Kristin A. Persson, Mark Asta
Software Mentions: 2
Published: almost 10 years ago
10.1038/sdata.2015.53
A database to enable discovery and design of piezoelectric materialsCited by: 177
Author(s): M. de Jong, Wei Chen, Henry Geerlings, Mark Asta, Kristin A. Persson
Software Mentions: 2
Published: about 9 years ago
10.1038/sdata.2016.80
Surface energies of elemental crystalsCited by: 541
Author(s): Richard Tran, Zihan Xu, Balachandran Radhakrishnan, Donald Winston, Wenhao Sun, Kristin A. Persson, Shyue Ping Ong
Software Mentions: 2
Published: over 8 years ago
10.1038/sdata.2016.125
Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interfaceCited by: 18
Author(s): Kamal Choudhary, Faical Y. Congo, Tao Liang, Chandler A. Becker, Richard G. Hennig, Francesca Tavazza
Software Mentions: 2
Published: almost 8 years ago
10.1038/sdata.2016.134
High-throughput screening of inorganic compounds for the discovery of novel dielectric and optical materialsCited by: 112
Author(s): Ioannis Petousis, David Moreau, Ballouz Eric, Miao Liu, Donald Winston, Wei Chen, Tanja Graf, Thomas D. Schladt, Kristin A. Persson, Fritz B. Prinz
Software Mentions: 2
Published: almost 8 years ago
10.1038/s41598-021-88027-8
Machine learning with persistent homology and chemical word embeddings improves prediction accuracy and interpretability in metal-organic frameworksCited by: 24
Author(s): Aditi S. Krishnapriyan, Joseph Montoya, Maciej Harańczyk, Jens Strabo Hummelshøj, Dmitriy Morozov
Software Mentions: 2
Published: over 3 years ago
10.1038/sdata.2016.12
A polymer dataset for accelerated property prediction and designCited by: 133
Author(s): Tran Doan Huan, Arun Mannodi-Kanakkithodi, Vinit Sharma, Ghanshyam Pilania, Rampi Ramprasad
Software Mentions: 1
Published: almost 9 years ago
10.3389/fchem.2020.589795
Crystal Structure Prediction of Binary Alloys via Deep PotentialCited by: 8
Author(s): Haidi Wang, Yuzhi Zhang, Linfeng Zhang, Han Wang
Software Mentions: 1
Published: about 4 years ago
10.1038/s41597-019-0097-3
2DMatPedia, an open computational database of two-dimensional materials from top-down and bottom-up approachesCited by: 175
Author(s): Jun Zhou, Lei Shen, Miguel Dias Costa, Kristin A. Persson, Shyue Ping Ong, P. Huck, Yunhao Lu, Xiaoqing Ma, Yiming Chen, Hanmei Tang, Yuan Ping Feng
Software Mentions: 1
Published: over 5 years ago
10.1038/s41597-019-0138-y
High-throughput computation and evaluation of raman spectraCited by: 10
Author(s): Qiaohao Liang, Shyam Dwaraknath, Kristin A. Persson
Software Mentions: 1
Published: over 5 years ago
10.1039/c5cs00841g
Computational materials design of crystalline solidsCited by: 97
Author(s): Keith T. Butler, Jarvist M. Frost, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh
Software Mentions: 1
Published: almost 9 years ago
10.1039/c9sc01682a
Systematic exploration of the mechanical properties of 13 621 inorganic compoundsCited by: 23
Author(s): Siwar Chibani, François‐Xavier Coudert
Software Mentions: 1
Published: almost 6 years ago
10.1021/acs.chemmater.1c00157
Li<sub>6</sub>SiO<sub>4</sub>Cl<sub>2</sub>: A Hexagonal Argyrodite Based on Antiperovskite Layer StackingCited by: 5
Author(s): Alexandra Morscher, Matthew S. Dyer, Benjamin B. Duff, Guopeng Han, Jacinthe Gamon, Luke M. Daniels, Yun Dang, T. Wesley Surta, Craig M. Robertson, Frédéric Blanc, John B. Claridge, Matthew J. Rosseinsky
Software Mentions: 1
Published: almost 4 years ago
10.1002/advs.201600517
Strategies Based on Nitride Materials Chemistry to Stabilize Li Metal AnodeCited by: 175
Author(s): Yizhou Zhu, Xingfeng He, Yifei Mo
Software Mentions: 1
Published: almost 8 years ago
10.1021/acsnano.0c10672
Shear and Breathing Modes of Layered MaterialsCited by: 19
Author(s): Giovanni Pizzi, Silvia Milana, Andrea C. Ferrari, Nicola Marzari, Marco Gibertini
Software Mentions: 1
Published: over 3 years ago
10.1002/advs.202001174
Monolayer Vanadium‐Doped Tungsten Disulfide: A Room‐Temperature Dilute Magnetic SemiconductorCited by: 80
Author(s): Fu Zhang, Boyang Zheng, Amritanand Sebastian, David H. Olson, Mingzu Liu, Kazunori Fujisawa, Yen Thi Hai Pham, Valery Ortiz Jimenez, Vijaysankar Kalappattil, Leixin Miao, Tianyi Zhang, Rahul Pendurthi, Yu Lei, Ana Laura Elías, Yuanxi Wang, Nasim Alem, Patrick E. Hopkins, Saptarshi Das, Vincent H. Crespi, M. H. Phan, Mauricio Terrones
Software Mentions: 1
Published: about 4 years ago
10.1038/s41598-018-23852-y
Bayesian-Driven First-Principles Calculations for Accelerating Exploration of Fast Ion Conductors for Rechargeable Battery ApplicationCited by: 71
Author(s): Randy Jalem, Kenta Kanamori, Ichiro Takeuchi, Masanobu Nakayama, Hiroyuki Yamasaki, Toshiya Saito
Software Mentions: 1
Published: over 6 years ago
10.1038/s41598-020-71903-0
Oxidation and electrical properties of chromium–iron alloys in a corrosive molten electrolyte environmentCited by: 9
Author(s): Mohsen Esmaily, Anna N. Mortazavi, Nick Birbilis, Antoine Allanore
Software Mentions: 1
Published: over 4 years ago
10.1038/s41598-020-80301-5
Dimensional transformation of chemical bonding during crystallization in a layered chalcogenide materialCited by: 14
Author(s): Yuta Saito, Shogo Hatayama, Shuang Yi, Paul Fons, Alexander V. Kolobov, Yuji Sutou
Software Mentions: 1
Published: almost 4 years ago
10.1107/S2052252520005928
Bond-length distributions for ions bonded to oxygen: results for the transition metals and quantification of the factors underlying bond-length variation in inorganic solidsCited by: 50
Author(s): Olivier Charles Gagné, Frank C. Hawthorne
Software Mentions: 1
Published: over 4 years ago
10.1038/s41598-021-94550-5
A framework for quantifying uncertainty in DFT energy correctionsCited by: 39
Author(s): Amanda Wang, Ryan Kingsbury, Matthew J. McDermott, Matthew K. Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin A. Persson
Software Mentions: 1
Published: over 3 years ago
10.1080/14686996.2017.1378060
Machine learning reveals orbital interaction in materialsCited by: 71
Author(s): Tien Lam Pham, Hiori Kino, Kiyoyuki Terakura, Takashi Miyake, Koji Tsuda, Ichigaku Takigawa, H. van Dam
Software Mentions: 1
Published: about 7 years ago
10.1107/S2052520620007994
<i>ChemEnv</i>: a fast and robust coordination environment identification toolCited by: 15
Author(s): David Waroquiers, Janine George, Matthew K. Horton, Stephan Schenk, Kristin A. Persson, Gian‐Marco Rignanese, Xavier Gonze, Geoffroy Hautier
Software Mentions: 1
Published: over 4 years ago
10.1080/14686996.2020.1786856
Prediction of viscosity behavior in oxide glass materials using cation fingerprints with artificial neural networksCited by: 7
Author(s): Jaekyun Hwang, Yuta Tanaka, Seiichiro Ishino, Satoshi Watanabe
Software Mentions: 1
Published: almost 5 years ago
10.1038/sdata.2017.57
A hybrid organic-inorganic perovskite datasetCited by: 105
Author(s): Chiho Kim, Sridevi Krishnan, Rampi Ramprasad
Software Mentions: 1
Published: over 7 years ago