diff --git a/lambench/models/models_config.yml b/lambench/models/models_config.yml index ce5ffc2..bde7ddf 100644 --- a/lambench/models/models_config.yml +++ b/lambench/models/models_config.yml @@ -14,146 +14,163 @@ show_finetune_task: True show_calculator_task: True -- model_name: orb_v3_conservative_inf_omat - model_type: ASE - model_family: ORB - virtualenv: &bohrium_image_v2_10 registry.dp.tech/dptech/dp/native/prod-375/lambench:v2.10 +- model_name: dpa4_260609_beta + model_type: DP + model_family: DP + model_path: /bohr/testmodel-gevy/v16/test_dpa4_beta/model.ckpt-3400000.pt + virtualenv: registry.dp.tech/dptech/dp/native/prod-26832/test:dpa4v2 model_metadata: - pretty_name: Orb-v3-omat - date_added: 2025-04-22 - model_description: https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-v3/orb-v3-conservative-inf-omat-20250404.ckpt - num_parameters: 25510582 + pretty_name: DPA-4.0-Beta + date_added: 2026-06-09 + model_description: DP 2026 Q2, 16 layers with dynamic nnei. + num_parameters: 3268689 packages: - orb-models: 0.5.2 + deepmd-kit: P0414 + use_separate_spin_charge: True + supports_omol: True + skip_tasks: [PropertyFinetuneTask] show_calculator_task: True -- model_name: 7net-mf-ompa - model_type: ASE - model_family: SevenNet - virtualenv: &bohrium_image registry.dp.tech/dptech/dp/native/prod-375/lambench:v2.9 - model_metadata: - pretty_name: SevenNet-MF-ompa - date_added: 2025-04-01 - model_description: https://github.com/MDIL-SNU/SevenNet/blob/main/sevenn/pretrained_potentials/SevenNet_MF_ompa/checkpoint_sevennet_mf_ompa.pth - num_parameters: 26734966 - packages: - sevenn: 0.11.0 - show_calculator_task: True +# - model_name: orb_v3_conservative_inf_omat +# model_type: ASE +# model_family: ORB +# virtualenv: &bohrium_image_v2_10 registry.dp.tech/dptech/dp/native/prod-375/lambench:v2.10 +# model_metadata: +# pretty_name: Orb-v3-omat +# date_added: 2025-04-22 +# model_description: https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-v3/orb-v3-conservative-inf-omat-20250404.ckpt +# num_parameters: 25510582 +# packages: +# orb-models: 0.5.2 +# show_calculator_task: True -- model_name: UMA_m_1p1 - model_type: ASE - model_family: UMA - model_path: /bohr/uma-ii97/v1/checkpoints/uma-m-1p1.pt - virtualenv: registry.dp.tech/dptech/dp/native/prod-375/lambench:v2.14 - model_metadata: - pretty_name: UMA-M-1.1 - date_added: 2025-07-22 - num_parameters: 50000000 - model_description: UMA-M-1.1 - packages: - fairchem-core: 2.3.0 - supports_omol: True - show_direct_task: False # Hide test results due to license restrictions. +# - model_name: 7net-mf-ompa +# model_type: ASE +# model_family: SevenNet +# virtualenv: &bohrium_image registry.dp.tech/dptech/dp/native/prod-375/lambench:v2.9 +# model_metadata: +# pretty_name: SevenNet-MF-ompa +# date_added: 2025-04-01 +# model_description: https://github.com/MDIL-SNU/SevenNet/blob/main/sevenn/pretrained_potentials/SevenNet_MF_ompa/checkpoint_sevennet_mf_ompa.pth +# num_parameters: 26734966 +# packages: +# sevenn: 0.11.0 +# show_calculator_task: True -- model_name: MatterSim_v1.0.0_5M - model_type: ASE - model_family: MatterSim - virtualenv: *bohrium_image - model_metadata: - pretty_name: MatterSim-v1-5M - date_added: 2025-04-01 - model_description: mattersim_v1_5M - num_parameters: 4549142 - packages: - mattersim: 1.1.2 - show_calculator_task: True +# - model_name: UMA_m_1p1 +# model_type: ASE +# model_family: UMA +# model_path: /bohr/uma-ii97/v1/checkpoints/uma-m-1p1.pt +# virtualenv: registry.dp.tech/dptech/dp/native/prod-375/lambench:v2.14 +# model_metadata: +# pretty_name: UMA-M-1.1 +# date_added: 2025-07-22 +# num_parameters: 50000000 +# model_description: UMA-M-1.1 +# packages: +# fairchem-core: 2.3.0 +# supports_omol: True +# show_direct_task: False # Hide test results due to license restrictions. -- model_name: GRACE_2L_OAM_28Jan25 - model_type: ASE - model_family: GRACE - virtualenv: *bohrium_image - model_metadata: - pretty_name: GRACE-2L-OAM - date_added: 2025-04-01 - model_description: A two-layer semi-local GRACE model, pre-fitted on the OMat24 and fine-tuned on sAlex+MPTraj datasets, with fixed 6 Å cutoff. - num_parameters: 12597516 - packages: - tensorpotential: 0.4.5 - show_calculator_task: True +# - model_name: MatterSim_v1.0.0_5M +# model_type: ASE +# model_family: MatterSim +# virtualenv: *bohrium_image +# model_metadata: +# pretty_name: MatterSim-v1-5M +# date_added: 2025-04-01 +# model_description: mattersim_v1_5M +# num_parameters: 4549142 +# packages: +# mattersim: 1.1.2 +# show_calculator_task: True -- model_name: MACE-MH-1 - model_type: ASE - model_family: MACE - model_path: /bohr/testmodel-gevy/v11/mace_models/mace-mh-1.model - virtualenv: registry.dp.tech/dptech/dp/native/prod-26832/test-lambench:mace - model_metadata: - pretty_name: MACE-MH-1 - date_added: 2025-11-26 - model_description: A multitask trained model, refer to https://huggingface.co/mace-foundations/mace-mh-1. - num_parameters: 6439878 - packages: - mace-torch: mace-mh-1 - show_calculator_task: True - supports_omol: True +# - model_name: GRACE_2L_OAM_28Jan25 +# model_type: ASE +# model_family: GRACE +# virtualenv: *bohrium_image +# model_metadata: +# pretty_name: GRACE-2L-OAM +# date_added: 2025-04-01 +# model_description: A two-layer semi-local GRACE model, pre-fitted on the OMat24 and fine-tuned on sAlex+MPTraj datasets, with fixed 6 Å cutoff. +# num_parameters: 12597516 +# packages: +# tensorpotential: 0.4.5 +# show_calculator_task: True -- model_name: dpa3_250929_v3_2_0_5M - model_type: DP - model_family: DP - model_path: /bohr/testmodel-gevy/v11/dpa3_3_2_0_5M/dp_dpa3_v3.2.0_0929_120w.pt - virtualenv: registry.dp.tech/dptech/dp/native/prod-26832/lambench:v2.17 - model_metadata: - pretty_name: DPA-3.2-5M - date_added: 2025-11-20 - model_description: DP 2025 Q4, 24 layers with dynamic nnei and frame-level parameters to support explicit charge/spin inputs. - num_parameters: 4816561 - packages: - deepmd-kit: D0708 - show_calculator_task: True - supports_omol: True - skip_tasks: [PropertyFinetuneTask] +# - model_name: MACE-MH-1 +# model_type: ASE +# model_family: MACE +# model_path: /bohr/testmodel-gevy/v11/mace_models/mace-mh-1.model +# virtualenv: registry.dp.tech/dptech/dp/native/prod-26832/test-lambench:mace +# model_metadata: +# pretty_name: MACE-MH-1 +# date_added: 2025-11-26 +# model_description: A multitask trained model, refer to https://huggingface.co/mace-foundations/mace-mh-1. +# num_parameters: 6439878 +# packages: +# mace-torch: mace-mh-1 +# show_calculator_task: True +# supports_omol: True -- model_name: dpa2_241126_v2_4_0 - model_type: DP - model_family: DP - model_path: /bohr/lambench-model-55c1/v3/dpa2_241126_v2_4_0/dp_dpa2_v2.4.0_1126_800w.pt - virtualenv: *bohrium_image - model_metadata: - pretty_name: DPA-2.4-7M - date_added: 2025-04-01 - model_description: DP 2024 Q4, 37head share fitting 120GPU pretrain - num_parameters: 6637036 - packages: - deepmd-kit: P0131 - show_calculator_task: True - skip_tasks: [PropertyFinetuneTask] +# - model_name: dpa3_250929_v3_2_0_5M +# model_type: DP +# model_family: DP +# model_path: /bohr/testmodel-gevy/v11/dpa3_3_2_0_5M/dp_dpa3_v3.2.0_0929_120w.pt +# virtualenv: registry.dp.tech/dptech/dp/native/prod-26832/lambench:v2.17 +# model_metadata: +# pretty_name: DPA-3.2-5M +# date_added: 2025-11-20 +# model_description: DP 2025 Q4, 24 layers with dynamic nnei and frame-level parameters to support explicit charge/spin inputs. +# num_parameters: 4816561 +# packages: +# deepmd-kit: D0708 +# show_calculator_task: True +# supports_omol: True +# skip_tasks: [PropertyFinetuneTask] -- model_name: mace_medium-mpa-0 - model_type: ASE - model_family: MACE - virtualenv: *bohrium_image - model_metadata: - pretty_name: MACE-MPA-0 - date_added: 2025-04-01 - model_description: https://github.com/ACEsuit/mace-mp/releases/download/mace_mpa_0/mace-mpa-0-medium.model - num_parameters: 9063204 - packages: - macetorch: 0.3.12 - show_calculator_task: True - skip_tasks: [PropertyFinetuneTask] +# - model_name: dpa2_241126_v2_4_0 +# model_type: DP +# model_family: DP +# model_path: /bohr/lambench-model-55c1/v3/dpa2_241126_v2_4_0/dp_dpa2_v2.4.0_1126_800w.pt +# virtualenv: *bohrium_image +# model_metadata: +# pretty_name: DPA-2.4-7M +# date_added: 2025-04-01 +# model_description: DP 2024 Q4, 37head share fitting 120GPU pretrain +# num_parameters: 6637036 +# packages: +# deepmd-kit: P0131 +# show_calculator_task: True +# skip_tasks: [PropertyFinetuneTask] -- model_name: orb_v2 - model_type: ASE - model_family: ORB - virtualenv: *bohrium_image - model_metadata: - pretty_name: Orb-v2 - date_added: 2025-04-01 - model_description: https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-v2-20241011.ckpt - num_parameters: 25161727 - packages: - orb-models: 0.4.2 - show_calculator_task: True - skip_tasks: [PropertyFinetuneTask] +# - model_name: mace_medium-mpa-0 +# model_type: ASE +# model_family: MACE +# virtualenv: *bohrium_image +# model_metadata: +# pretty_name: MACE-MPA-0 +# date_added: 2025-04-01 +# model_description: https://github.com/ACEsuit/mace-mp/releases/download/mace_mpa_0/mace-mpa-0-medium.model +# num_parameters: 9063204 +# packages: +# macetorch: 0.3.12 +# show_calculator_task: True +# skip_tasks: [PropertyFinetuneTask] + +# - model_name: orb_v2 +# model_type: ASE +# model_family: ORB +# virtualenv: *bohrium_image +# model_metadata: +# pretty_name: Orb-v2 +# date_added: 2025-04-01 +# model_description: https://orbitalmaterials-public-models.s3.us-west-1.amazonaws.com/forcefields/orb-v2-20241011.ckpt +# num_parameters: 25161727 +# packages: +# orb-models: 0.4.2 +# show_calculator_task: True +# skip_tasks: [PropertyFinetuneTask] # Deprecated Models