diff --git a/examples/energy-volume/dvc.lock b/examples/energy-volume/dvc.lock index 75f27c7..7780edc 100644 --- a/examples/energy-volume/dvc.lock +++ b/examples/energy-volume/dvc.lock @@ -149,3 +149,36 @@ stages: hash: md5 md5: fa8b44ba9924d82a0487acc3e2f55a68 size: 3509 + mattersim_0_EnergyVolumeCurve: + cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name mattersim_0_EnergyVolumeCurve + deps: + - path: nodes/initialize/MPRester/frames.xyz + hash: md5 + md5: b2aa0fb43e0b26ef88bedc082a0a2325 + size: 866 + params: + params.yaml: + mattersim_0_EnergyVolumeCurve: + data_id: -1 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: auto + kwargs: + module: mattersim.forcefield + n_points: 50 + start: 0.8 + stop: 2.0 + outs: + - path: nodes/mattersim/0/EnergyVolumeCurve/frames.xyz + hash: md5 + md5: 0ad32e40ec27684ee853591e273982f2 + size: 86946 + - path: nodes/mattersim/0/EnergyVolumeCurve/node-meta.json + hash: md5 + md5: 92019096017c6c38d3633632cb0942fc + size: 64 + - path: nodes/mattersim/0/EnergyVolumeCurve/results.csv + hash: md5 + md5: 1756b0048cae0710eaac8db037e20f6f + size: 3057 diff --git a/examples/energy-volume/dvc.yaml b/examples/energy-volume/dvc.yaml index cffb057..7a66149 100644 --- a/examples/energy-volume/dvc.yaml +++ b/examples/energy-volume/dvc.yaml @@ -19,6 +19,11 @@ plots: nodes/chgnet/0/EnergyVolumeCurve/results.csv: scale y: nodes/chgnet/0/EnergyVolumeCurve/results.csv: energy +- mattersim_0_EnergyVolumeCurve_results: + x: + nodes/mattersim/0/EnergyVolumeCurve/results.csv: scale + y: + nodes/mattersim/0/EnergyVolumeCurve/results.csv: energy stages: chgnet_0_EnergyVolumeCurve: cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name chgnet_0_EnergyVolumeCurve @@ -53,6 +58,18 @@ stages: - nodes/mace_mp/0/EnergyVolumeCurve/results.csv params: - mace_mp_0_EnergyVolumeCurve + mattersim_0_EnergyVolumeCurve: + cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name mattersim_0_EnergyVolumeCurve + deps: + - nodes/initialize/MPRester/frames.xyz + metrics: + - nodes/mattersim/0/EnergyVolumeCurve/node-meta.json: + cache: false + outs: + - nodes/mattersim/0/EnergyVolumeCurve/frames.xyz + - nodes/mattersim/0/EnergyVolumeCurve/results.csv + params: + - mattersim_0_EnergyVolumeCurve orb_v2_0_EnergyVolumeCurve: cmd: zntrack run mlipx.nodes.energy_volume.EnergyVolumeCurve --name orb_v2_0_EnergyVolumeCurve deps: diff --git a/examples/energy-volume/models.py b/examples/energy-volume/models.py index d9a0c0a..69edc78 100644 --- a/examples/energy-volume/models.py +++ b/examples/energy-volume/models.py @@ -56,6 +56,13 @@ def get_calculator(self, **kwargs): class_name="CHGNetCalculator", ) +# https://github.com/CederGroupHub/chgnet +MODELS["mattersim"] = mlipx.GenericASECalculator( + module="mattersim.forcefield", + class_name="MatterSimCalculator", + device="auto", +) + # OPTIONAL # ======== diff --git a/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/.gitignore b/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/.gitignore new file mode 100644 index 0000000..2dfded4 --- /dev/null +++ b/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/.gitignore @@ -0,0 +1,2 @@ +/frames.xyz +/results.csv diff --git a/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/node-meta.json b/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/node-meta.json new file mode 100644 index 0000000..0239feb --- /dev/null +++ b/examples/energy-volume/nodes/mattersim/0/EnergyVolumeCurve/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b95d21a6-afe7-453b-aa44-12f636199ded", "run_count": 1} \ No newline at end of file diff --git a/examples/energy-volume/params.yaml b/examples/energy-volume/params.yaml index 0ee1247..717aa2c 100644 --- a/examples/energy-volume/params.yaml +++ b/examples/energy-volume/params.yaml @@ -25,6 +25,17 @@ mace_mp_0_EnergyVolumeCurve: n_points: 50 start: 0.8 stop: 2.0 +mattersim_0_EnergyVolumeCurve: + data_id: -1 + model: + _cls: mlipx.nodes.generic_ase.GenericASECalculator + class_name: MatterSimCalculator + device: auto + kwargs: null + module: mattersim.forcefield + n_points: 50 + start: 0.8 + stop: 2.0 orb_v2_0_EnergyVolumeCurve: data_id: -1 model: diff --git a/examples/energy-volume/zntrack.json b/examples/energy-volume/zntrack.json index 881df9f..0fdbc08 100644 --- a/examples/energy-volume/zntrack.json +++ b/examples/energy-volume/zntrack.json @@ -144,5 +144,39 @@ "_type": "pathlib.Path", "value": "$nwd$/frames.xyz" } + }, + "mattersim_0_EnergyVolumeCurve": { + "nwd": { + "_type": "pathlib.Path", + "value": "nodes/mattersim/0/EnergyVolumeCurve" + }, + "model": { + "_type": "@dataclasses.dataclass", + "value": { + "module": "mlipx.nodes.generic_ase", + "cls": "GenericASECalculator" + } + }, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "mlipx.nodes.mp_api", + "name": "initialize_MPRester", + "cls": "MPRester", + "remote": null, + "rev": null + } + }, + "attribute": "frames", + "item": null + } + }, + "frames_path": { + "_type": "pathlib.Path", + "value": "$nwd$/frames.xyz" + } } } \ No newline at end of file