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Open Catalyst challenge deadline in a month!
Hi all, This is a reminder that the Open Catalyst NeurIPS 2022 test-challenge split will be released in ~2 weeks on September 21, and the challenge submission deadline is October 7! The Open Catalyst challenge is desig… |
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5 | 179 | September 28, 2022 |
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2nd Open Catalyst Challenge @ NeurIPS 2022
Hi all, We’re very excited to announce the 2nd Open Catalyst Challenge at NeurIPS 2022! This year’s challenge will be on the same task — Initial Structure to Relaxed Energy (IS2RE) prediction — and use the same trainin… |
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22 | 536 | September 21, 2022 |
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Welcome to Discourse
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3 | 989 | June 17, 2021 |
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OCPCalculator ASE
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4 | 14 | September 30, 2022 |
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Calculate the stress-tensor of all the atoms
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2 | 29 | September 28, 2022 |
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Which POTCARs are used in OC20?
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2 | 21 | September 27, 2022 |
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Welcome to the discussion board!
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5 | 374 | September 22, 2022 |
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Molecular Dynamics data
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1 | 68 | September 13, 2022 |
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Batch_to_atoms error
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2 | 51 | August 31, 2022 |
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How to construct ASE atoms object from LMDB dataset?
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5 | 232 | August 25, 2022 |
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Vasp parameters for OCP dataset generation
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5 | 135 | August 15, 2022 |
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NeurIPS ‘21 Challenge Updates
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10 | 820 | September 27, 2021 |
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OC22 Discussion Zoom Session
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2 | 266 | July 11, 2022 |
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Minimum Physics/Chemical/Material science knowledge
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2 | 180 | June 27, 2022 |
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Bader charges and LOBSTER analyses on relaxed structures
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9 | 523 | June 21, 2022 |
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Open Catalyst 2022 (OC22) Dataset: Oxide Electrocatalysis
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0 | 205 | June 21, 2022 |
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Molecular calculation with OCP-calculator
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3 | 240 | June 3, 2022 |
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Updates on NeurIPS 22?
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3 | 166 | May 30, 2022 |
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Interpreting IS2RE results (MAE, EwT)
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4 | 177 | May 17, 2022 |
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The size of preprocessed data compared to raw .xz files
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1 | 113 | May 16, 2022 |
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(No)oxides in database
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3 | 190 | April 22, 2022 |
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Adsorption energy
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2 | 321 | March 12, 2022 |
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Using adsorbate data to train models
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13 | 363 | February 1, 2022 |
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Interface of S2EF for LAMMPS
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1 | 329 | January 21, 2022 |
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Data augmentation in ForceNet
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4 | 254 | January 17, 2022 |
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Open Catalyst Project @ NeurIPS Climate Change AI Workshop
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2 | 363 | January 14, 2022 |
| About the reference energy |
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6 | 305 | January 13, 2022 |
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OCP Colab Tutorial
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1 | 293 | January 11, 2022 |
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Catalysts without adsorbents
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3 | 307 | January 11, 2022 |
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Using our own data from Vasp with the OCP codebase
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4 | 285 | December 14, 2021 |