cyrusyc commited on
Commit
03db5cf
·
1 Parent(s): 8a5a7ef

add EquiformerV2 OC20 ckpt

Browse files
mlip_arena/models/externals.py CHANGED
@@ -173,6 +173,22 @@ class EquiformerV2(OCPCalculator):
173
  force=atoms.get_forces(),
174
  )
175
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
176
 
177
  class eSCN(OCPCalculator):
178
  def __init__(
 
173
  force=atoms.get_forces(),
174
  )
175
 
176
+ class EquiformerV2OC20(OCPCalculator):
177
+ def __init__(
178
+ self,
179
+ model_name="EquiformerV2-31M-S2EF-OC20-All+MD",
180
+ local_cache="/tmp/ocp/",
181
+ cpu=False,
182
+ seed=0,
183
+ **kwargs,
184
+ ) -> None:
185
+ super().__init__(
186
+ model_name=model_name,
187
+ local_cache=local_cache,
188
+ cpu=cpu,
189
+ seed=0,
190
+ **kwargs,
191
+ )
192
 
193
  class eSCN(OCPCalculator):
194
  def __init__(
mlip_arena/models/registry.yaml CHANGED
@@ -71,6 +71,24 @@ EquiformerV2(OC22):
71
  nvt: true
72
  npt: false
73
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
74
  eSCN(OC20):
75
  module: externals
76
  class: eSCN
 
71
  nvt: true
72
  npt: false
73
 
74
+ EquiformerV2(OC20):
75
+ module: externals
76
+ class: EquiformerV2OC20
77
+ family: equiformer
78
+ username: cyrusyc
79
+ last-update: 2024-07-08T00:00:00
80
+ datetime: 2024-07-08T00:00:00
81
+ datasets:
82
+ - ocp
83
+ gpu-tasks:
84
+ - homonuclear-diatomics
85
+ - combustion
86
+ github: https://github.com/FAIR-Chem/fairchem
87
+ doi: https://arxiv.org/abs/2306.12059
88
+ prediction: EF
89
+ nvt: true
90
+ npt: false
91
+
92
  eSCN(OC20):
93
  module: externals
94
  class: eSCN