Clusters — Garden's Almanac

Polaris

Argonne Leadership Computing Facility (ALCF)

verified on NVIDIA A100 40GB additional setup required Cluster docs ↗

ALCF access

Polaris requires one additional configuration step. To be added to the system group, send an access request to blaiszik@uchicago.edu with the subject Almanac ALCF: <ALCF user account name>.

verified recently

AllScAIP

allscaip-md-conserving-all-omol today

allscaip-md-direct-all-omol today

CHGNet

chgnet-default today

EquiformerV2

equiformer-v2-153m-s2ef-oc20-all-md today

equiformer-v2-31m-s2ef-oc20-all-md today

equiformer-v2-83m-s2ef-oc20-2m today

eSCN

escn-l4-m2-lay12-s2ef-oc20-2m today

escn-l6-m2-lay12-s2ef-oc20-2m today

escn-l6-m2-lay12-s2ef-oc20-all-md today

escn-l6-m3-lay20-s2ef-oc20-all-md today

eSEN

esen-md-direct-all-omol today

esen-sm-conserving-all-omol today

esen-sm-direct-all-omol today

GRACE

grace-2l-smax-omat-large today

grace-3l-omat-large-ft-am today

MACE-MATPES-r2SCAN-0

mace-matpes-r2scan-0 today

MACE-MH-1

mace-mh-1 today

MACE-MP-0

mace-mp-0-large today

mace-mp-0-medium today

mace-mp-0-small today

MACE-MPA-0

mace-mpa-0-medium today

MACE-OFF23

mace-off23-large today

mace-off23-medium today

mace-off23-small today

MACE-OMol-0

mace-omol-0-extra-large today

MACE-POLAR-1

mace-polar-1-l today

mace-polar-1-m today

mace-polar-1-s today

Orb-v2

orb-d3-v2 today

Orb-v3

orb-v3-conservative-20-mpa today

orb-v3-conservative-20-omat today

orb-v3-conservative-inf-mpa today

orb-v3-conservative-inf-omat today

orb-v3-direct-20-mpa today

orb-v3-direct-20-omat today

orb-v3-direct-inf-mpa today

orb-v3-direct-inf-omat today

ANI

ani-1ccx today

ani-1x today

ani-2x today

PET

pet-oam-xl today

pet-omatpes-l today

TensorNet

tensornet-matpes-pbe-2025-2 today

UMA

uma-m-1p1 today

uma-s-1p1 today

Sophia

Argonne Leadership Computing Facility (ALCF)

verified on NVIDIA A100 40GB additional setup required Cluster docs ↗

ALCF access

Sophia requires one additional configuration step. To be added to the system group, send an access request to blaiszik@uchicago.edu with the subject Almanac ALCF: <ALCF user account name>.

verified recently

AllScAIP

allscaip-md-conserving-all-omol yesterday

allscaip-md-direct-all-omol yesterday

ANI

ani-1ccx yesterday

ani-1x yesterday

ani-2x yesterday

CHGNet

chgnet-default yesterday

EquiformerV2

equiformer-v2-153m-s2ef-oc20-all-md yesterday

equiformer-v2-31m-s2ef-oc20-all-md yesterday

equiformer-v2-83m-s2ef-oc20-2m yesterday

eSCN

escn-l4-m2-lay12-s2ef-oc20-2m yesterday

escn-l6-m2-lay12-s2ef-oc20-2m yesterday

escn-l6-m2-lay12-s2ef-oc20-all-md yesterday

escn-l6-m3-lay20-s2ef-oc20-all-md yesterday

eSEN

esen-md-direct-all-omol yesterday

esen-sm-conserving-all-omol yesterday

esen-sm-direct-all-omol yesterday

GRACE

grace-2l-smax-omat-large yesterday

grace-3l-omat-large-ft-am yesterday

MACE-MATPES-r2SCAN-0

mace-matpes-r2scan-0 yesterday

MACE-MH-1

mace-mh-1 yesterday

MACE-MP-0

mace-mp-0-large yesterday

mace-mp-0-medium yesterday

mace-mp-0-small yesterday

MACE-MPA-0

mace-mpa-0-medium yesterday

MACE-OFF23

mace-off23-large yesterday

mace-off23-medium yesterday

mace-off23-small yesterday

MACE-OMol-0

mace-omol-0-extra-large yesterday

MACE-POLAR-1

mace-polar-1-l yesterday

mace-polar-1-m yesterday

mace-polar-1-s yesterday

Orb-v2

orb-d3-v2 yesterday

Orb-v3

orb-v3-conservative-20-mpa yesterday

orb-v3-conservative-20-omat yesterday

orb-v3-conservative-inf-mpa yesterday

orb-v3-conservative-inf-omat yesterday

orb-v3-direct-20-mpa yesterday

orb-v3-direct-20-omat yesterday

orb-v3-direct-inf-mpa yesterday

orb-v3-direct-inf-omat yesterday

PET

pet-oam-xl yesterday

pet-omatpes-l yesterday

TensorNet

tensornet-matpes-pbe-2025-2 yesterday

UMA

uma-m-1p1 yesterday

uma-s-1p1 yesterday

Perlmutter

National Energy Research Scientific Computing Center (NERSC)

verified on NVIDIA A100 40GB Cluster docs ↗

verified recently

AllScAIP

allscaip-md-conserving-all-omol 3 days ago

ANI

ani-1ccx 3 days ago

ani-1x 3 days ago

ani-2x 3 days ago

DimeNet++

dimenet-plus-plus-s2ef-oc20-200k 3 days ago

dimenet-plus-plus-s2ef-oc20-20m 3 days ago

dimenet-plus-plus-s2ef-oc20-2m 3 days ago

dimenet-plus-plus-s2ef-oc20-all 3 days ago

EquiformerV2

equiformer-v2-153m-s2ef-oc20-all-md 3 days ago

equiformer-v2-31m-s2ef-oc20-all-md 3 days ago

equiformer-v2-83m-s2ef-oc20-2m 3 days ago

eSCN

escn-l4-m2-lay12-s2ef-oc20-2m 3 days ago

escn-l6-m2-lay12-s2ef-oc20-2m 3 days ago

escn-l6-m2-lay12-s2ef-oc20-all-md 3 days ago

escn-l6-m3-lay20-s2ef-oc20-all-md 3 days ago

eSEN

esen-md-direct-all-omol 3 days ago

esen-sm-conserving-all-omol 3 days ago

esen-sm-direct-all-omol 3 days ago

GemNet

gemnet-dt-s2ef-oc20-all 3 days ago

MACE-MP-0

mace-mp-0-large 3 days ago

mace-mp-0-medium 3 days ago

mace-mp-0-small 3 days ago

MACE-OFF23

mace-off23-large 3 days ago

mace-off23-medium 3 days ago

mace-off23-small 3 days ago

MACE-POLAR-1

mace-polar-1-l 3 days ago

mace-polar-1-m 3 days ago

mace-polar-1-s 3 days ago

PaiNN

painn-s2ef-oc20-all 3 days ago

SchNet

schnet-s2ef-oc20-20m 3 days ago

schnet-s2ef-oc20-2m 3 days ago

schnet-s2ef-oc20-all 3 days ago

SCN

scn-s2ef-oc20-2m 3 days ago

scn-s2ef-oc20-all-md 3 days ago

scn-t4-b2-s2ef-oc20-2m 3 days ago

TensorNet

tensornet-matpes-pbe-2025-2 3 days ago

UMA

uma-m-1p1 3 days ago

uma-s-1p1 3 days ago

installed, not verified recently

GemNet

gemnet-oc-large-s2ef-oc20-all-md —

gemnet-oc-s2ef-oc20-all —

gemnet-oc-s2ef-oc20-all-md —

MatterSim

mattersim-v1-0-0-1m —

mattersim-v1-0-0-5m —

Orb-v2

orb-d3-v2 —

orb-mptraj-only-v2 —

orb-v2 —

Orb-v3

orb-v3-conservative-20-mpa —

orb-v3-conservative-20-omat —

orb-v3-conservative-inf-mpa —

orb-v3-conservative-inf-omat —

orb-v3-direct-20-mpa —

orb-v3-direct-20-omat —

orb-v3-direct-inf-mpa —

orb-v3-direct-inf-omat —

SchNet

schnet-s2ef-oc20-200k —

TorchMD-Net

torchmdnet-et-oc20 —

Delta

National Center for Supercomputing Applications (NCSA)

verified on NVIDIA A100 40GB Cluster docs ↗

verified recently

AllScAIP

allscaip-md-direct-all-omol 2 weeks ago

CHGNet

chgnet-default 3 weeks ago

EquiformerV2

equiformer-v2-31m-s2ef-oc20-all-md 3 weeks ago

equiformer-v2-153m-s2ef-oc20-all-md 3 weeks ago

equiformer-v2-83m-s2ef-oc20-2m 3 weeks ago

eSCN

escn-l6-m3-lay20-s2ef-oc20-all-md 3 weeks ago

escn-l6-m2-lay12-s2ef-oc20-all-md 3 weeks ago

escn-l6-m2-lay12-s2ef-oc20-2m 3 weeks ago

escn-l4-m2-lay12-s2ef-oc20-2m 3 weeks ago

eSEN

esen-md-direct-all-omol 3 weeks ago

esen-sm-direct-all-omol 3 weeks ago

esen-sm-conserving-all-omol 3 weeks ago

GRACE

grace-3l-omat-large-ft-am 2 weeks ago

MACE-MATPES-r2SCAN-0

mace-matpes-r2scan-0 2 weeks ago

MACE-MH-1

mace-mh-1 2 weeks ago

MACE-MP-0

mace-mp-0-small 2 weeks ago

mace-mp-0-medium 2 weeks ago

mace-mp-0-large 2 weeks ago

MACE-MPA-0

mace-mpa-0-medium 2 weeks ago

MACE-OFF23

mace-off23-small 2 weeks ago

mace-off23-medium 2 weeks ago

mace-off23-large 2 weeks ago

MACE-OMol-0

mace-omol-0-extra-large 2 weeks ago

MACE-POLAR-1

mace-polar-1-s 2 weeks ago

mace-polar-1-m 2 weeks ago

mace-polar-1-l 2 weeks ago

MatterSim

mattersim-v1-0-0-5m 3 weeks ago

Orb-v2

orb-d3-v2 3 weeks ago

Orb-v3

orb-v3-direct-inf-omat 3 weeks ago

orb-v3-direct-inf-mpa 3 weeks ago

orb-v3-direct-20-omat 3 weeks ago

orb-v3-direct-20-mpa 3 weeks ago

orb-v3-conservative-inf-omat 3 weeks ago

orb-v3-conservative-inf-mpa 3 weeks ago

orb-v3-conservative-20-omat 3 weeks ago

PET

pet-omatpes-l 2 weeks ago

TECE

tece-oam-rra-1.0 2 weeks ago

TensorNet

tensornet-matpes-pbe-2025-2 2 weeks ago

UMA

uma-m-1p1 2 weeks ago

uma-s-1p1 3 weeks ago

installed, not verified recently

AllScAIP

allscaip-md-conserving-all-omol —

ANI

ani-1ccx 5 weeks ago

ani-1x 5 weeks ago

ani-2x 5 weeks ago

DimeNet++

dimenet-plus-plus-s2ef-oc20-200k 4 weeks ago

dimenet-plus-plus-s2ef-oc20-2m 4 weeks ago

dimenet-plus-plus-s2ef-oc20-20m 4 weeks ago

dimenet-plus-plus-s2ef-oc20-all 4 weeks ago

GRACE

grace-2l-smax-omat-large —

MatterSim

mattersim-v1-0-0-1m —

Orb-v2

orb-mptraj-only-v2 5 weeks ago

orb-v2 5 weeks ago

Orb-v3

orb-v3-conservative-20-mpa —

PaiNN

painn-s2ef-oc20-all 4 weeks ago

PET

pet-oam-xl —

SCN

scn-s2ef-oc20-2m 4 weeks ago

scn-t4-b2-s2ef-oc20-2m 4 weeks ago

scn-s2ef-oc20-all-md 4 weeks ago

UMA

uma-s-1p2p1 —

Frontier

Oak Ridge Leadership Computing Facility (OLCF)

verified on AMD MI250X Cluster docs ↗

heads up

AMD GPUs: Rootstock envs here install ROCm builds of PyTorch (AMD devices still appear as device="cuda"). CUDA-only acceleration paths, like cuEquivariance for MACE, are not used.

verified recently

AllScAIP

allscaip-md-conserving-all-omol 4 days ago

allscaip-md-direct-all-omol 4 days ago

CHGNet

chgnet-default 4 days ago

MACE-MATPES-r2SCAN-0

mace-matpes-r2scan-0 4 days ago

MACE-MH-1

mace-mh-1 4 days ago

MACE-MP-0

mace-mp-0-large 4 days ago

mace-mp-0-medium 4 days ago

mace-mp-0-small 4 days ago

MACE-MPA-0

mace-mpa-0-medium 4 days ago

MACE-OFF23

mace-off23-large 4 days ago

mace-off23-medium 4 days ago

mace-off23-small 4 days ago

MACE-OMol-0

mace-omol-0-extra-large 4 days ago

MACE-POLAR-1

mace-polar-1-l 4 days ago

mace-polar-1-m 4 days ago

mace-polar-1-s 4 days ago

MatterSim

mattersim-v1-0-0-1m 4 days ago

mattersim-v1-0-0-5m 4 days ago

Orb-v2

orb-d3-v2 4 days ago

OrbMol

orbmol-v1-conservative 4 days ago

UMA

uma-m-1p1 4 days ago

uma-s-1p1 4 days ago

installed, not verified recently

OrbMol-v2

orbmol-v2 —

Della

Princeton Research Computing (Princeton)

verified on NVIDIA A100 40GB Cluster docs ↗

heads up

Princeton allocations only; the Rootstock install is currently readable by rosengroup members, not cluster-wide.

verified recently

AllScAIP

allscaip-md-direct-all-omol 3 weeks ago

allscaip-md-conserving-all-omol 3 weeks ago

CHGNet

chgnet-default 3 weeks ago

GRACE

grace-3l-omat-large-ft-am 3 weeks ago

grace-2l-smax-omat-large 3 weeks ago

MACE-MATPES-r2SCAN-0

mace-matpes-r2scan-0 3 weeks ago

MACE-MH-1

mace-mh-1 3 weeks ago

MACE-MP-0

mace-mp-0-small 3 weeks ago

mace-mp-0-medium 3 weeks ago

mace-mp-0-large 3 weeks ago

MACE-MPA-0

mace-mpa-0-medium 3 weeks ago

MACE-OFF23

mace-off23-small 3 weeks ago

mace-off23-medium 3 weeks ago

mace-off23-large 3 weeks ago

MACE-OMol-0

mace-omol-0-extra-large 3 weeks ago

MACE-POLAR-1

mace-polar-1-s 3 weeks ago

mace-polar-1-m 3 weeks ago

mace-polar-1-l 3 weeks ago

MatterSim

mattersim-v1-0-0-5m 3 weeks ago

mattersim-v1-0-0-1m 3 weeks ago

Orb-v3

orb-v3-direct-inf-omat 3 weeks ago

orb-v3-direct-inf-mpa 3 weeks ago

orb-v3-direct-20-omat 3 weeks ago

orb-v3-direct-20-mpa 3 weeks ago

orb-v3-conservative-inf-omat 3 weeks ago

orb-v3-conservative-inf-mpa 3 weeks ago

orb-v3-conservative-20-omat 3 weeks ago

orb-v3-conservative-20-mpa 3 weeks ago

PET

pet-omatpes-l 3 weeks ago

TECE

tece-oam-rra-1.0 3 weeks ago

UMA

uma-s-1p1 3 weeks ago

uma-m-1p1 3 weeks ago

installed, not verified recently

PET

pet-oam-xl —

TensorNet

tensornet-matpes-pbe-2025-2 —