From f59cbe3e5168b05753e4a30e870683d79a92fdb7 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Wed, 24 Apr 2024 16:56:12 +0200 Subject: [PATCH] README.md link latest training CLI command (#8) --- README.md | 17 +++++++++-------- mace_mp_0/2023-12-03-mace-128-L1.sh | 2 +- mace_mp_0/2023-12-10-mace-128-L0.sh | 2 +- mace_mp_0/2023-12-10-mace-128-L0_energy.sh | 2 +- mace_mp_0/2024-01-07-mace-128-L2.sh | 2 +- 5 files changed, 13 insertions(+), 12 deletions(-) diff --git a/README.md b/README.md index a7e207a..54a59d8 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,8 @@ # MACE-MP models + This repository contains the MACE-MP pre-trained foundation models for materials chemistry, parameterised for 89 chemical elements. -To use the models please install the [MACE code](https://github.com/ACEsuit/mace). +To use the models please install the [MACE code](https://github.com/ACEsuit/mace). ## Models @@ -9,9 +10,9 @@ The models are available in the [MACE-MP-0](https://github.com/ACEsuit/mace-mp/r If you use the models please cite -``` -@misc{batatia2023foundation, - title={A foundation model for atomistic materials chemistry}, +```bib +@article{batatia2023foundation, + title={A foundation model for atomistic materials chemistry}, author={Ilyes Batatia and Philipp Benner and Yuan Chiang and Alin M. Elena and Dávid P. Kovács and Janosh Riebesell and Xavier R. Advincula and Mark Asta and William J. Baldwin and Noam Bernstein and Arghya Bhowmik and Samuel M. Blau and Vlad Cărare and James P. Darby and Sandip De and Flaviano Della Pia and Volker L. Deringer and Rokas Elijošius and Zakariya El-Machachi and Edvin Fako and Andrea C. Ferrari and Annalena Genreith-Schriever and Janine George and Rhys E. A. Goodall and Clare P. Grey and Shuang Han and Will Handley and Hendrik H. Heenen and Kersti Hermansson and Christian Holm and Jad Jaafar and Stephan Hofmann and Konstantin S. Jakob and Hyunwook Jung and Venkat Kapil and Aaron D. Kaplan and Nima Karimitari and Namu Kroupa and Jolla Kullgren and Matthew C. Kuner and Domantas Kuryla and Guoda Liepuoniute and Johannes T. Margraf and Ioan-Bogdan Magdău and Angelos Michaelides and J. Harry Moore and Aakash A. Naik and Samuel P. Niblett and Sam Walton Norwood and Niamh O'Neill and Christoph Ortner and Kristin A. Persson and Karsten Reuter and Andrew S. Rosen and Lars L. Schaaf and Christoph Schran and Eric Sivonxay and Tamás K. Stenczel and Viktor Svahn and Christopher Sutton and Cas van der Oord and Eszter Varga-Umbrich and Tejs Vegge and Martin Vondrák and Yangshuai Wang and William C. Witt and Fabian Zills and Gábor Csányi}, year={2023}, eprint={2401.00096}, @@ -24,15 +25,15 @@ MACE-Universal by Yuan Chiang, 2023, Hugging Face, Revision e5ebd9b, DOI: 10.579 ## Training scripts -We provide training scripts for the models in the repository. +We provide training scripts for the models in this repository. The latest training command line is found in [`mace_mp_0/2024-01-07-mace-128-L2.sh`](mace_mp_0/2024-01-07-mace-128-L2.sh). ## Training data The MPtrj dataset used to train the model is available at [training-data](https://github.com/ACEsuit/mace-mp/releases/download/mace_mp_0/training_data.zip). Please cite the following paper if you use the dataset. -``` -@misc{deng2023chgnet, - title={CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling}, +```bib +@article{deng2023chgnet, + title={CHGNet: Pretrained universal neural network potential for charge-informed atomistic modeling}, author={Bowen Deng and Peichen Zhong and KyuJung Jun and Janosh Riebesell and Kevin Han and Christopher J. Bartel and Gerbrand Ceder}, year={2023}, eprint={2302.14231}, diff --git a/mace_mp_0/2023-12-03-mace-128-L1.sh b/mace_mp_0/2023-12-03-mace-128-L1.sh index b1cbb71..5d9ec93 100644 --- a/mace_mp_0/2023-12-03-mace-128-L1.sh +++ b/mace_mp_0/2023-12-03-mace-128-L1.sh @@ -39,4 +39,4 @@ srun python /pscratch/sd/c/cyrusyc/mace/mace/cli/run_train.py \ --seed=1 \ --clip_grad=100 \ --keep_checkpoints \ - --save_cpu \ \ No newline at end of file + --save_cpu \ diff --git a/mace_mp_0/2023-12-10-mace-128-L0.sh b/mace_mp_0/2023-12-10-mace-128-L0.sh index 0ff1853..5d5261c 100644 --- a/mace_mp_0/2023-12-10-mace-128-L0.sh +++ b/mace_mp_0/2023-12-10-mace-128-L0.sh @@ -39,4 +39,4 @@ srun python /pscratch/sd/c/cyrusyc/mace/mace/cli/run_train.py \ --seed=1 \ --clip_grad=100 \ --keep_checkpoints \ - --save_cpu \ \ No newline at end of file + --save_cpu \ diff --git a/mace_mp_0/2023-12-10-mace-128-L0_energy.sh b/mace_mp_0/2023-12-10-mace-128-L0_energy.sh index be4752e..eb4ef33 100644 --- a/mace_mp_0/2023-12-10-mace-128-L0_energy.sh +++ b/mace_mp_0/2023-12-10-mace-128-L0_energy.sh @@ -40,4 +40,4 @@ srun python /pscratch/sd/c/cyrusyc/mace/mace/cli/run_train.py \ --clip_grad=100 \ --keep_checkpoints \ --save_cpu \ - --restart_latest \ \ No newline at end of file + --restart_latest \ diff --git a/mace_mp_0/2024-01-07-mace-128-L2.sh b/mace_mp_0/2024-01-07-mace-128-L2.sh index f0fe928..5408250 100644 --- a/mace_mp_0/2024-01-07-mace-128-L2.sh +++ b/mace_mp_0/2024-01-07-mace-128-L2.sh @@ -39,4 +39,4 @@ srun python /pscratch/sd/c/cyrusyc/mace/mace/cli/run_train.py \ --seed=1 \ --clip_grad=100 \ --keep_checkpoints \ - --save_cpu \ \ No newline at end of file + --save_cpu \