Updated toml files to account for the different evaluators

examples/MeOH_decomposition/input.toml

@@ -2,14 +2,27 @@
 ncc = 1 # Network Carbon Cutoff (int)
 noc = 2  # Network Oxygen Cutoff (int, if <0, maximum O saturation)
 regen = true  # Force the re-generatation of the existing CRN (bool)
-additional = true  # Include 1.2-H shifts (bool)
+additional = false  # Include 1.2-H shifts (bool)
 electro = false # electrochemical process, readjusts the reaction expressions accordingly (bool)
 cyclic = false
 
 [surface]
 metal = "Pd"  # metal catalyst (str)
 hkl = "111"  # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = true # Run microkinetic simulation (bool)

examples/electroreduction_to_C3/input.toml

@@ -1,6 +1,6 @@
 [chemspace]
 ncc = 3 # Network Carbon Cutoff (int)
-noc = 1  # Network Oxygen Cutoff (int, if <0, maximum O saturation)
+noc = 2  # Network Oxygen Cutoff (int, if <0, maximum O saturation)
 regen = true  # Force the re-generatation of the existing CRN (bool)
 additional = true  # Include 1.2-H shifts (bool)
 electro = true # electrochemical process, readjusts the reaction expressions accordingly (bool)
@@ -10,6 +10,19 @@ cyclic = false
 metal = "Cu"  # metal catalyst (str)
 hkl = "100"  # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = false # Run microkinetic simulation (bool)
@@ -25,8 +38,8 @@ main_reactant = "CO2"  # must be present in the initial_conditions keys, used to
 [operating_conditions]
 temperature = 298 #temperature in Kelvin (float)
 pressure = 101325  # total pressure in Pascal (float)
-pH = 8 # pH, used only when electro is true (float between 1 and 14)
-U = -1.0 # applied potential in Volt, used only when electro is true (float)
+pH = 7 # pH, used only when electro is true (float between 1 and 14)
+U = -1.4139786488166 # applied potential in Volt, used only when electro is true (float)
 
 
 [initial_conditions] # molar fractions of the species of the gas mixture the reactor is exposed to, total sum must be 1!

examples/fischer_tropsch_to_C6/input.toml

@@ -10,6 +10,19 @@ cyclic = false
 metal = "Co"  # metal catalyst (str)
 hkl = "0001"  # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = false # Run microkinetic simulation (bool)

src/care/scripts/example_c1o2.toml

@@ -10,6 +10,19 @@ cyclic = false
 metal = "Ru" # metal catalyst (str)
 hkl = "10m11" # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = false # Run microkinetic simulation (bool)

src/care/scripts/example_c1o2_mkm_jl_cpu.toml

@@ -10,6 +10,19 @@ cyclic = false
 metal = "Ru" # metal catalyst (str)
 hkl = "10m11" # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = true # Run microkinetic simulation (bool)

src/care/scripts/example_c1o2_mkm_jl_gpu.toml

@@ -10,6 +10,19 @@ cyclic = false
 metal = "Ru" # metal catalyst (str)
 hkl = "10m11" # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = true # Run microkinetic simulation (bool)

src/care/scripts/example_c1o2_mkm_py.toml

@@ -10,6 +10,19 @@ cyclic = false
 metal = "Ru" # metal catalyst (str)
 hkl = "10m11" # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = true # Run microkinetic simulation (bool)

src/care/scripts/example_c2o4.toml

@@ -10,6 +10,19 @@ cyclic = false
 metal = "Ru" # metal catalyst (str)
 hkl = "10m11" # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = false # Run microkinetic simulation (bool)

src/care/scripts/template.toml

@@ -10,6 +10,19 @@ cyclic = false
 metal = "Ru" # metal catalyst (str)
 hkl = "10m11" # Surface facet, fcc/bcc metals: "111", "110" "100"; hcp metals: "0001", "10m10","10m11" (str)
 
+[eval]
+model="gamenetuq"
+
+[intermediate_args]
+model_name = "EquiformerV2-31M-S2EF-OC20-All+MD" # for models from OC20 only
+fmax = 0.05 # convergence criteria for relaxation
+max_steps = 2 # max iterations allowed during relaxation
+num_configs = 3 # number of screened configurations for each adsorbate/surface pair
+size = 'small' # MACE-MP-0 size
+dtype = 'float32' # MACE-MP-0
+use_uq = false # Criterion for GAME-Net-UQ: if True, selects best configurations based on uncertainty (s), else based on lowest energy (mu)
+
+[reaction_args]
 
 [mkm]
 run = false             # Run microkinetic simulation (bool)