diff --git a/src/ML-IAP/compute_mliap.cpp b/src/ML-IAP/compute_mliap.cpp
index 4fa88abad1..38e0912344 100644
--- a/src/ML-IAP/compute_mliap.cpp
+++ b/src/ML-IAP/compute_mliap.cpp
@@ -19,10 +19,10 @@
 #include "compute_mliap.h"
 
 #include "mliap_data.h"
-#include "mliap_model_linear.h"
-#include "mliap_model_quadratic.h"
 #include "mliap_descriptor_snap.h"
 #include "mliap_descriptor_so3.h"
+#include "mliap_model_linear.h"
+#include "mliap_model_quadratic.h"
 #ifdef MLIAP_PYTHON
 #include "mliap_model_python.h"
 #endif
@@ -41,17 +41,17 @@
 
 using namespace LAMMPS_NS;
 
-enum{SCALAR,VECTOR,ARRAY};
+enum { SCALAR, VECTOR, ARRAY };
 
 ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), mliaparray(nullptr),
-  mliaparrayall(nullptr), map(nullptr)
+    Compute(lmp, narg, arg), mliaparray(nullptr), mliaparrayall(nullptr), list(nullptr),
+    map(nullptr), model(nullptr), descriptor(nullptr), data(nullptr), c_pe(nullptr),
+    c_virial(nullptr)
 {
   array_flag = 1;
   extarray = 0;
 
-  if (narg < 4)
-    error->all(FLERR,"Illegal compute mliap command");
+  if (narg < 4) utils::missing_cmd_args(FLERR, "compute mliap", error);
 
   // default values
 
@@ -130,7 +130,6 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
 
 ComputeMLIAP::~ComputeMLIAP()
 {
-
   modify->delete_compute(id_virial);
 
   memory->destroy(mliaparray);
@@ -180,23 +179,13 @@ void ComputeMLIAP::init()
 
   // find compute for reference energy
 
-  std::string id_pe = std::string("thermo_pe");
-  int ipe = modify->find_compute(id_pe);
-  if (ipe == -1)
-    error->all(FLERR,"compute thermo_pe does not exist.");
-  c_pe = modify->compute[ipe];
+  c_pe = modify->get_compute_by_id("thermo_pe");
+  if (!c_pe) error->all(FLERR,"Compute thermo_pe does not exist.");
 
   // add compute for reference virial tensor
 
   id_virial = id + std::string("_press");
-  std::string pcmd = id_virial + " all pressure NULL virial";
-  modify->add_compute(pcmd);
-
-  int ivirial = modify->find_compute(id_virial);
-  if (ivirial == -1)
-    error->all(FLERR,"compute mliap_press does not exist.");
-  c_virial = modify->compute[ivirial];
-
+  c_virial = modify->add_compute(id_virial + " all pressure NULL virial");
 }
 
 
diff --git a/src/ML-PACE/compute_pace.cpp b/src/ML-PACE/compute_pace.cpp
index b96432cfe3..a9a31bdbf0 100644
--- a/src/ML-PACE/compute_pace.cpp
+++ b/src/ML-PACE/compute_pace.cpp
@@ -11,24 +11,26 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_pace.h"
-#include "ace-evaluator/ace_evaluator.h"
-#include "ace-evaluator/ace_c_basis.h"
+
 #include "ace-evaluator/ace_abstract_basis.h"
+#include "ace-evaluator/ace_c_basis.h"
+#include "ace-evaluator/ace_evaluator.h"
 #include "ace-evaluator/ace_types.h"
-#include <cstring>
-#include <map>
 
 #include "atom.h"
-#include "update.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "modify.h"
-#include "neighbor.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "force.h"
+#include "neighbor.h"
 #include "pair.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
+#include "update.h"
+
+#include <cstring>
+#include <map>
 
 namespace LAMMPS_NS {
 struct ACECimpl {
@@ -41,14 +43,15 @@ struct ACECimpl {
   ACECTildeBasisSet *basis_set;
   ACECTildeEvaluator *ace;
 };
-}
+}    // namespace LAMMPS_NS
 
 using namespace LAMMPS_NS;
 
 enum { SCALAR, VECTOR, ARRAY };
 ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), pace(nullptr), paceall(nullptr),
-  pace_peratom(nullptr), map(nullptr), cg(nullptr), c_pe(nullptr), c_virial(nullptr)
+    Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), pace(nullptr), paceall(nullptr),
+    pace_peratom(nullptr), map(nullptr), cg(nullptr), c_pe(nullptr), c_virial(nullptr),
+    acecimpl(nullptr)
 {
   array_flag = 1;
   extarray = 0;
@@ -111,6 +114,8 @@ ComputePACE::ComputePACE(LAMMPS *lmp, int narg, char **arg) :
 
 ComputePACE::~ComputePACE()
 {
+  modify->delete_compute(id_virial);
+
   delete acecimpl;
   memory->destroy(pace);
   memory->destroy(paceall);
@@ -132,10 +137,7 @@ void ComputePACE::init()
   // need an occasional full neighbor list
   neighbor->add_request(this, NeighConst::REQ_FULL | NeighConst::REQ_OCCASIONAL);
 
-  int count = 0;
-  for (int i = 0; i < modify->ncompute; i++)
-    if (strcmp(modify->compute[i]->style,"pace") == 0) count++;
-  if (count > 1 && comm->me == 0)
+  if (modify->get_compute_by_style("pace").size() > 1 && comm->me == 0)
     error->warning(FLERR,"More than one compute pace");
 
   // allocate memory for global array
@@ -145,22 +147,13 @@ void ComputePACE::init()
 
   // find compute for reference energy
 
-  std::string id_pe = std::string("thermo_pe");
-  int ipe = modify->find_compute(id_pe);
-  if (ipe == -1)
-    error->all(FLERR,"compute thermo_pe does not exist.");
-  c_pe = modify->compute[ipe];
+  c_pe = modify->get_compute_by_id("thermo_pe");
+  if (!c_pe) error->all(FLERR,"Compute thermo_pe does not exist.");
 
   // add compute for reference virial tensor
 
-  std::string id_virial = std::string("pace_press");
-  std::string pcmd = id_virial + " all pressure NULL virial";
-  modify->add_compute(pcmd);
-
-  int ivirial = modify->find_compute(id_virial);
-  if (ivirial == -1)
-    error->all(FLERR,"compute pace_press does not exist.");
-  c_virial = modify->compute[ivirial];
+  id_virial = id + std::string("_press");
+  c_virial = modify->add_compute(id_virial + " all pressure NULL virial");
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/ML-PACE/compute_pace.h b/src/ML-PACE/compute_pace.h
index 496c8a16d3..3fa59405ea 100644
--- a/src/ML-PACE/compute_pace.h
+++ b/src/ML-PACE/compute_pace.h
@@ -45,8 +45,10 @@ class ComputePACE : public Compute {
   int bikflag, bik_rows, dgradflag, dgrad_rows;
   double *cg;
   double cutmax;
+
   Compute *c_pe;
   Compute *c_virial;
+  std::string id_virial;
 
   void dbdotr_compute();
   struct ACECimpl *acecimpl;
diff --git a/src/ML-SNAP/compute_snap.cpp b/src/ML-SNAP/compute_snap.cpp
index 3141791f6c..99a9a96361 100644
--- a/src/ML-SNAP/compute_snap.cpp
+++ b/src/ML-SNAP/compute_snap.cpp
@@ -30,14 +30,13 @@
 
 using namespace LAMMPS_NS;
 
-enum{SCALAR,VECTOR,ARRAY};
+enum { SCALAR, VECTOR, ARRAY };
 
 ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
-  Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snap(nullptr),
-  snapall(nullptr), snap_peratom(nullptr), radelem(nullptr), wjelem(nullptr),
-  sinnerelem(nullptr), dinnerelem(nullptr), snaptr(nullptr)
+    Compute(lmp, narg, arg), cutsq(nullptr), list(nullptr), snap(nullptr), snapall(nullptr),
+    snap_peratom(nullptr), radelem(nullptr), wjelem(nullptr), map(nullptr), sinnerelem(nullptr),
+    dinnerelem(nullptr), snaptr(nullptr), c_pe(nullptr), c_virial(nullptr)
 {
-
   array_flag = 1;
   extarray = 0;
 
@@ -172,22 +171,18 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   }
 
   if (switchinnerflag && !(sinnerflag && dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command: switchinnerflag = 1, missing sinner/dinner keyword",
-        style);
+    error->all(FLERR, "Illegal compute {} command: switchinnerflag = 1, "
+               "missing sinner/dinner keyword", style);
 
   if (!switchinnerflag && (sinnerflag || dinnerflag))
-    error->all(
-        FLERR,
-        "Illegal compute {} command: switchinnerflag = 0, unexpected sinner/dinner keyword",
-        style);
+    error->all(FLERR, "Illegal compute {} command: switchinnerflag = 0, "
+               "unexpected sinner/dinner keyword", style);
 
   if (dgradflag && !bikflag)
-    error->all(FLERR,"Illegal compute snap command: dgradflag=1 requires bikflag=1");
+    error->all(FLERR, "Illegal compute snap command: dgradflag=1 requires bikflag=1");
 
   if (dgradflag && quadraticflag)
-    error->all(FLERR,"Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
+    error->all(FLERR, "Illegal compute snap command: dgradflag=1 not implemented for quadratic SNAP");
 
   snaptr = new SNA(lmp, rfac0, twojmax, rmin0, switchflag, bzeroflag, chemflag, bnormflag,
                    wselfallflag, nelements, switchinnerflag);
@@ -210,7 +205,8 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
   if (dgradflag) {
     size_array_rows = bik_rows + 3*natoms*natoms + 1;
     size_array_cols = nvalues + 3;
-    error->warning(FLERR,"dgradflag=1 creates a N^2 array, beware of large systems.");
+    if (comm->me == 0)
+      error->warning(FLERR, "dgradflag=1 creates a N^2 array, beware of large systems.");
   }
   else size_array_cols = nvalues*atom->ntypes + 1;
   lastcol = size_array_cols-1;
@@ -249,7 +245,8 @@ void ComputeSnap::init()
     error->all(FLERR,"Compute snap requires a pair style be defined");
 
   if (cutmax > force->pair->cutforce)
-    error->all(FLERR,"Compute snap cutoff is longer than pairwise cutoff");
+    error->all(FLERR,"Compute snap cutoff {} is longer than pairwise cutoff {}",
+               cutmax, force->pair->cutforce);
 
   // need an occasional full neighbor list
 
@@ -261,31 +258,19 @@ void ComputeSnap::init()
 
   // allocate memory for global array
 
-  memory->create(snap,size_array_rows,size_array_cols,
-                 "snap:snap");
-  memory->create(snapall,size_array_rows,size_array_cols,
-                 "snap:snapall");
+  memory->create(snap,size_array_rows,size_array_cols, "snap:snap");
+  memory->create(snapall,size_array_rows,size_array_cols, "snap:snapall");
   array = snapall;
 
-  // find compute for reference energy
+  // find compute for global reference potential energy
 
-  std::string id_pe = std::string("thermo_pe");
-  int ipe = modify->find_compute(id_pe);
-  if (ipe == -1)
-    error->all(FLERR,"compute thermo_pe does not exist.");
-  c_pe = modify->compute[ipe];
+  c_pe = modify->get_compute_by_id("thermo_pe");
+  if (!c_pe) error->all(FLERR,"compute thermo_pe does not exist.");
 
-  // add compute for reference virial tensor
-
-  std::string id_virial = std::string("snap_press");
-  std::string pcmd = id_virial + " all pressure NULL virial";
-  modify->add_compute(pcmd);
-
-  int ivirial = modify->find_compute(id_virial);
-  if (ivirial == -1)
-    error->all(FLERR,"compute snap_press does not exist.");
-  c_virial = modify->compute[ivirial];
+  // add compute for global reference virial tensor
 
+  id_virial = id + std::string("_press");
+  c_virial = modify->add_compute(id_virial + " all pressure NULL virial");
 }
 
 
@@ -309,8 +294,7 @@ void ComputeSnap::compute_array()
   if (atom->nmax > nmax) {
     memory->destroy(snap_peratom);
     nmax = atom->nmax;
-    memory->create(snap_peratom,nmax,size_peratom,
-                   "snap:snap_peratom");
+    memory->create(snap_peratom,nmax,size_peratom, "snap:snap_peratom");
   }
 
   // clear global array
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 2b8b972bbc..fe0b35d9e3 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -28,6 +28,7 @@ class ComputeSnap : public Compute {
  public:
   ComputeSnap(class LAMMPS *, int, char **);
   ~ComputeSnap() override;
+
   void init() override;
   void init_list(int, class NeighList *) override;
   void compute_array() override;
@@ -56,10 +57,10 @@ class ComputeSnap : public Compute {
 
   Compute *c_pe;
   Compute *c_virial;
+  std::string id_virial;
 
   void dbdotr_compute();
 };
-
 }    // namespace LAMMPS_NS
 
 #endif